N-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide

C24H31N9O — CID 166635024

IUPACN-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(CC(=O)NC4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C24H31N9O/c1-16-13-21(31-30-16)27-20-15-22(33-11-9-32(2)10-12-33)29-24(28-20)26-19-5-3-17(4-6-19)14-23(34)25-18-7-8-18/h3-6,13,15,18H,7-12,14H2,1-2H3,(H,25,34)(H3,26,27,28,29,30,31)
InChIKeyZJNSFQCRAJSSCV-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.57
Rot. Bonds8

About N-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide

N-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 166635024) has the molecular formula C24H31N9O and a molecular weight of 461.57 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID166635024
Molecular FormulaC24H31N9O
Molecular Weight461.57 g/mol
Exact Mass461.27
IUPAC NameN-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(CC(=O)NC4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C24H31N9O/c1-16-13-21(31-30-16)27-20-15-22(33-11-9-32(2)10-12-33)29-24(28-20)26-19-5-3-17(4-6-19)14-23(34)25-18-7-8-18/h3-6,13,15,18H,7-12,14H2,1-2H3,(H,25,34)(H3,26,27,28,29,30,31)
InChIKeyZJNSFQCRAJSSCV-UHFFFAOYSA-N
XLogP2.57
TPSA114.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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CID 155804588
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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide (CID 166635024) is N-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide is Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(CC(=O)NC4CC4)cc3)n2)n[nH]1.
What is the InChIKey of N-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is ZJNSFQCRAJSSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N9O/c1-16-13-21(31-30-16)27-20-15-22(33-11-9-32(2)10-12-33)29-24(28-20)26-19-5-3-17(4-6-19)14-23(34)25-18-7-8-18/h3-6,13,15,18H,7-12,14H2,1-2H3,(H,25,34)(H3,26,27,28,29,30,31).
What are the key properties of N-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?
N-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 461.57 g/mol, XLogP of 2.57, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 166635024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).