N-[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide

C26H28ClN7O2 — CID 159222647

IUPACN-[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide
SMILESO=C(NC1CCCC(Cc2cc(-c3ccco3)nc(-c3c[nH]c4ncc(Cl)nc34)n2)C1)N1CCCC1
InChIInChI=1S/C26H28ClN7O2/c27-22-15-29-25-23(33-22)19(14-28-25)24-30-18(13-20(32-24)21-7-4-10-36-21)12-16-5-3-6-17(11-16)31-26(35)34-8-1-2-9-34/h4,7,10,13-17H,1-3,5-6,8-9,11-12H2,(H,28,29)(H,31,35)
InChIKeyNXQLTBYGTDODTP-UHFFFAOYSA-N
MW506.01 g/mol
LogP5.24
Rot. Bonds5

About N-[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide

N-[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide (PubChem CID 159222647) has the molecular formula C26H28ClN7O2 and a molecular weight of 506.01 g/mol. Its IUPAC name is N-[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide
PubChem CID159222647
Molecular FormulaC26H28ClN7O2
Molecular Weight506.01 g/mol
Exact Mass505.20
IUPAC NameN-[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide
SMILESO=C(NC1CCCC(Cc2cc(-c3ccco3)nc(-c3c[nH]c4ncc(Cl)nc34)n2)C1)N1CCCC1
InChIInChI=1S/C26H28ClN7O2/c27-22-15-29-25-23(33-22)19(14-28-25)24-30-18(13-20(32-24)21-7-4-10-36-21)12-16-5-3-6-17(11-16)31-26(35)34-8-1-2-9-34/h4,7,10,13-17H,1-3,5-6,8-9,11-12H2,(H,28,29)(H,31,35)
InChIKeyNXQLTBYGTDODTP-UHFFFAOYSA-N
XLogP5.24
TPSA112.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.01
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide (CID 159222647) is N-[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide is O=C(NC1CCCC(Cc2cc(-c3ccco3)nc(-c3c[nH]c4ncc(Cl)nc34)n2)C1)N1CCCC1.
What is the InChIKey of N-[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide?
The InChIKey is NXQLTBYGTDODTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O2/c27-22-15-29-25-23(33-22)19(14-28-25)24-30-18(13-20(32-24)21-7-4-10-36-21)12-16-5-3-6-17(11-16)31-26(35)34-8-1-2-9-34/h4,7,10,13-17H,1-3,5-6,8-9,11-12H2,(H,28,29)(H,31,35).
What are the key properties of N-[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide?
N-[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide has a molecular weight of 506.01 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]methyl]cyclohexyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 159222647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).