4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-(4-methylpiperazin-1-yl)propyl]amino]quinazoline-8-carboxamide

C30H35N9O2 — CID 66762557

IUPAC4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-(4-methylpiperazin-1-yl)propyl]amino]quinazoline-8-carboxamide
SMILESCN1CCN(CCC(Nc2ncnc3c(C(N)=O)cccc23)c2cccc(NC(=O)c3cc(C4CC4)[nH]n3)c2)CC1
InChIInChI=1S/C30H35N9O2/c1-38-12-14-39(15-13-38)11-10-24(35-29-23-7-3-6-22(28(31)40)27(23)32-18-33-29)20-4-2-5-21(16-20)34-30(41)26-17-25(36-37-26)19-8-9-19/h2-7,16-19,24H,8-15H2,1H3,(H2,31,40)(H,34,41)(H,36,37)(H,32,33,35)
InChIKeyUIDDBMQHEJVZNK-UHFFFAOYSA-N
MW553.67 g/mol
LogP3.37
Rot. Bonds10

About 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-(4-methylpiperazin-1-yl)propyl]amino]quinazoline-8-carboxamide

4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-(4-methylpiperazin-1-yl)propyl]amino]quinazoline-8-carboxamide (PubChem CID 66762557) has the molecular formula C30H35N9O2 and a molecular weight of 553.67 g/mol. Its IUPAC name is 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-(4-methylpiperazin-1-yl)propyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-(4-methylpiperazin-1-yl)propyl]amino]quinazoline-8-carboxamide
PubChem CID66762557
Molecular FormulaC30H35N9O2
Molecular Weight553.67 g/mol
Exact Mass553.29
IUPAC Name4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-(4-methylpiperazin-1-yl)propyl]amino]quinazoline-8-carboxamide
SMILESCN1CCN(CCC(Nc2ncnc3c(C(N)=O)cccc23)c2cccc(NC(=O)c3cc(C4CC4)[nH]n3)c2)CC1
InChIInChI=1S/C30H35N9O2/c1-38-12-14-39(15-13-38)11-10-24(35-29-23-7-3-6-22(28(31)40)27(23)32-18-33-29)20-4-2-5-21(16-20)34-30(41)26-17-25(36-37-26)19-8-9-19/h2-7,16-19,24H,8-15H2,1H3,(H2,31,40)(H,34,41)(H,36,37)(H,32,33,35)
InChIKeyUIDDBMQHEJVZNK-UHFFFAOYSA-N
XLogP3.37
TPSA145.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.67
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-(4-methylpiperazin-1-yl)propyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-(4-methylpiperazin-1-yl)propyl]amino]quinazoline-8-carboxamide (CID 66762557) is 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-(4-methylpiperazin-1-yl)propyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-(4-methylpiperazin-1-yl)propyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-(4-methylpiperazin-1-yl)propyl]amino]quinazoline-8-carboxamide is CN1CCN(CCC(Nc2ncnc3c(C(N)=O)cccc23)c2cccc(NC(=O)c3cc(C4CC4)[nH]n3)c2)CC1.
What is the InChIKey of 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-(4-methylpiperazin-1-yl)propyl]amino]quinazoline-8-carboxamide?
The InChIKey is UIDDBMQHEJVZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9O2/c1-38-12-14-39(15-13-38)11-10-24(35-29-23-7-3-6-22(28(31)40)27(23)32-18-33-29)20-4-2-5-21(16-20)34-30(41)26-17-25(36-37-26)19-8-9-19/h2-7,16-19,24H,8-15H2,1H3,(H2,31,40)(H,34,41)(H,36,37)(H,32,33,35).
What are the key properties of 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-(4-methylpiperazin-1-yl)propyl]amino]quinazoline-8-carboxamide?
4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-(4-methylpiperazin-1-yl)propyl]amino]quinazoline-8-carboxamide has a molecular weight of 553.67 g/mol, XLogP of 3.37, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-(4-methylpiperazin-1-yl)propyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 66762557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).