1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclobutylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrolidin-3-yl)methyl]urea

C96H101Cl4N33O4 — CID 158030646

IUPAC1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclobutylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrolidin-3-yl)methyl]urea
SMILESCN1CCC(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)C1.Cn1ccc(-c2nc(N)c(NC(=O)NCC3CCC3)nc2-c2cc(Cl)c3ncccc3c2)n1.Cn1ccc(-c2nc(N)c(NC(=O)NCC3CCCC3)nc2-c2cc(Cl)c3ncccc3c2)n1.Cn1ccc(-c2nc(N)c(NC(=O)NCC3CCCCC3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C25H27ClN8O.C24H26ClN9O.C24H25ClN8O.C23H23ClN8O/c1-34-11-9-19(33-34)22-21(17-12-16-8-5-10-28-20(16)18(26)13-17)31-24(23(27)30-22)32-25(35)29-14-15-6-3-2-4-7-15;1-33-8-5-14(13-33)12-28-24(35)31-23-22(26)29-21(18-6-9-34(2)32-18)20(30-23)16-10-15-4-3-7-27-19(15)17(25)11-16;1-33-10-8-18(32-33)21-20(16-11-15-7-4-9-27-19(15)17(25)12-16)30-23(22(26)29-21)31-24(34)28-13-14-5-2-3-6-14;1-32-9-7-17(31-32)20-19(15-10-14-6-3-8-26-18(14)16(24)11-15)29-22(21(25)28-20)30-23(33)27-12-13-4-2-5-13/h5,8-13,15H,2-4,6-7,14H2,1H3,(H2,27,30)(H2,29,31,32,35);3-4,6-7,9-11,14H,5,8,12-13H2,1-2H3,(H2,26,29)(H2,28,30,31,35);4,7-12,14H,2-3,5-6,13H2,1H3,(H2,26,29)(H2,28,30,31,34);3,6-11,13H,2,4-5,12H2,1H3,(H2,25,28)(H2,27,29,30,33)
InChIKeyFHDIDQWLDSWOHQ-UHFFFAOYSA-N
MW1922.90 g/mol
LogP17.32
Rot. Bonds20

About 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclobutylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrolidin-3-yl)methyl]urea

1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclobutylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrolidin-3-yl)methyl]urea (PubChem CID 158030646) has the molecular formula C96H101Cl4N33O4 and a molecular weight of 1922.90 g/mol. Its IUPAC name is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclobutylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrolidin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclobutylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrolidin-3-yl)methyl]urea
PubChem CID158030646
Molecular FormulaC96H101Cl4N33O4
Molecular Weight1922.90 g/mol
Exact Mass1919.75
IUPAC Name1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclobutylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrolidin-3-yl)methyl]urea
SMILESCN1CCC(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)C1.Cn1ccc(-c2nc(N)c(NC(=O)NCC3CCC3)nc2-c2cc(Cl)c3ncccc3c2)n1.Cn1ccc(-c2nc(N)c(NC(=O)NCC3CCCC3)nc2-c2cc(Cl)c3ncccc3c2)n1.Cn1ccc(-c2nc(N)c(NC(=O)NCC3CCCCC3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C25H27ClN8O.C24H26ClN9O.C24H25ClN8O.C23H23ClN8O/c1-34-11-9-19(33-34)22-21(17-12-16-8-5-10-28-20(16)18(26)13-17)31-24(23(27)30-22)32-25(35)29-14-15-6-3-2-4-7-15;1-33-8-5-14(13-33)12-28-24(35)31-23-22(26)29-21(18-6-9-34(2)32-18)20(30-23)16-10-15-4-3-7-27-19(15)17(25)11-16;1-33-10-8-18(32-33)21-20(16-11-15-7-4-9-27-19(15)17(25)12-16)30-23(22(26)29-21)31-24(34)28-13-14-5-2-3-6-14;1-32-9-7-17(31-32)20-19(15-10-14-6-3-8-26-18(14)16(24)11-15)29-22(21(25)28-20)30-23(33)27-12-13-4-2-5-13/h5,8-13,15H,2-4,6-7,14H2,1H3,(H2,27,30)(H2,29,31,32,35);3-4,6-7,9-11,14H,5,8,12-13H2,1-2H3,(H2,26,29)(H2,28,30,31,35);4,7-12,14H,2-3,5-6,13H2,1H3,(H2,26,29)(H2,28,30,31,34);3,6-11,13H,2,4-5,12H2,1H3,(H2,25,28)(H2,27,29,30,33)
InChIKeyFHDIDQWLDSWOHQ-UHFFFAOYSA-N
XLogP17.32
TPSA497.80 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds20
Heavy Atoms137
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001922.90
LogP ≤ 517.32
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Analyze 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclobutylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrolidin-3-yl)methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclobutylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrolidin-3-yl)methyl]urea?
The IUPAC name of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclobutylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrolidin-3-yl)methyl]urea (CID 158030646) is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclobutylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrolidin-3-yl)methyl]urea.
What is the SMILES notation for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclobutylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrolidin-3-yl)methyl]urea?
The canonical SMILES for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclobutylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrolidin-3-yl)methyl]urea is CN1CCC(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)C1.Cn1ccc(-c2nc(N)c(NC(=O)NCC3CCC3)nc2-c2cc(Cl)c3ncccc3c2)n1.Cn1ccc(-c2nc(N)c(NC(=O)NCC3CCCC3)nc2-c2cc(Cl)c3ncccc3c2)n1.Cn1ccc(-c2nc(N)c(NC(=O)NCC3CCCCC3)nc2-c2cc(Cl)c3ncccc3c2)n1.
What is the InChIKey of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclobutylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrolidin-3-yl)methyl]urea?
The InChIKey is FHDIDQWLDSWOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8O.C24H26ClN9O.C24H25ClN8O.C23H23ClN8O/c1-34-11-9-19(33-34)22-21(17-12-16-8-5-10-28-20(16)18(26)13-17)31-24(23(27)30-22)32-25(35)29-14-15-6-3-2-4-7-15;1-33-8-5-14(13-33)12-28-24(35)31-23-22(26)29-21(18-6-9-34(2)32-18)20(30-23)16-10-15-4-3-7-27-19(15)17(25)11-16;1-33-10-8-18(32-33)21-20(16-11-15-7-4-9-27-19(15)17(25)12-16)30-23(22(26)29-21)31-24(34)28-13-14-5-2-3-6-14;1-32-9-7-17(31-32)20-19(15-10-14-6-3-8-26-18(14)16(24)11-15)29-22(21(25)28-20)30-23(33)27-12-13-4-2-5-13/h5,8-13,15H,2-4,6-7,14H2,1H3,(H2,27,30)(H2,29,31,32,35);3-4,6-7,9-11,14H,5,8,12-13H2,1-2H3,(H2,26,29)(H2,28,30,31,35);4,7-12,14H,2-3,5-6,13H2,1H3,(H2,26,29)(H2,28,30,31,34);3,6-11,13H,2,4-5,12H2,1H3,(H2,25,28)(H2,27,29,30,33).
What are the key properties of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclobutylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrolidin-3-yl)methyl]urea?
1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclobutylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrolidin-3-yl)methyl]urea has a molecular weight of 1922.90 g/mol, XLogP of 17.32, 20 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclobutylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclohexylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrolidin-3-yl)methyl]urea is sourced from PubChem (CID 158030646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).