N-cyclopentyl-N-[5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]formamide

C27H38N8O2 — CID 154974632

IUPACN-cyclopentyl-N-[5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]formamide
SMILESCC(C)N1CCN(c2ccc(Nc3ncc(C[C@@H]4CCNC4=O)c(N(C=O)C4CCCC4)n3)nc2)CC1
InChIInChI=1S/C27H38N8O2/c1-19(2)33-11-13-34(14-12-33)23-7-8-24(29-17-23)31-27-30-16-21(15-20-9-10-28-26(20)37)25(32-27)35(18-36)22-5-3-4-6-22/h7-8,16-20,22H,3-6,9-15H2,1-2H3,(H,28,37)(H,29,30,31,32)/t20-/m0/s1
InChIKeyZACZKSHUOXGEOM-FQEVSTJZSA-N
MW506.66 g/mol
LogP2.73
Rot. Bonds9

About N-cyclopentyl-N-[5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]formamide

N-cyclopentyl-N-[5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]formamide (PubChem CID 154974632) has the molecular formula C27H38N8O2 and a molecular weight of 506.66 g/mol. Its IUPAC name is N-cyclopentyl-N-[5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]formamide.

Molecular Properties

Compound NameN-cyclopentyl-N-[5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]formamide
PubChem CID154974632
Molecular FormulaC27H38N8O2
Molecular Weight506.66 g/mol
Exact Mass506.31
IUPAC NameN-cyclopentyl-N-[5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]formamide
SMILESCC(C)N1CCN(c2ccc(Nc3ncc(C[C@@H]4CCNC4=O)c(N(C=O)C4CCCC4)n3)nc2)CC1
InChIInChI=1S/C27H38N8O2/c1-19(2)33-11-13-34(14-12-33)23-7-8-24(29-17-23)31-27-30-16-21(15-20-9-10-28-26(20)37)25(32-27)35(18-36)22-5-3-4-6-22/h7-8,16-20,22H,3-6,9-15H2,1-2H3,(H,28,37)(H,29,30,31,32)/t20-/m0/s1
InChIKeyZACZKSHUOXGEOM-FQEVSTJZSA-N
XLogP2.73
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.66
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N-[5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]formamide?
The IUPAC name of N-cyclopentyl-N-[5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]formamide (CID 154974632) is N-cyclopentyl-N-[5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]formamide.
What is the SMILES notation for N-cyclopentyl-N-[5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]formamide?
The canonical SMILES for N-cyclopentyl-N-[5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]formamide is CC(C)N1CCN(c2ccc(Nc3ncc(C[C@@H]4CCNC4=O)c(N(C=O)C4CCCC4)n3)nc2)CC1.
What is the InChIKey of N-cyclopentyl-N-[5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]formamide?
The InChIKey is ZACZKSHUOXGEOM-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H38N8O2/c1-19(2)33-11-13-34(14-12-33)23-7-8-24(29-17-23)31-27-30-16-21(15-20-9-10-28-26(20)37)25(32-27)35(18-36)22-5-3-4-6-22/h7-8,16-20,22H,3-6,9-15H2,1-2H3,(H,28,37)(H,29,30,31,32)/t20-/m0/s1.
What are the key properties of N-cyclopentyl-N-[5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]formamide?
N-cyclopentyl-N-[5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]formamide has a molecular weight of 506.66 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N-[5-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]formamide is sourced from PubChem (CID 154974632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).