N-[(3R)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide

C31H36N10O — CID 141494048

IUPACN-[(3R)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCCN(c2nc(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1
InChIInChI=1S/C31H36N10O/c1-3-29(42)34-23-10-7-13-41(21-23)30-25-18-28(33-20-26(25)36-31(38-30)35-22-8-5-4-6-9-22)37-27-12-11-24(19-32-27)40-16-14-39(2)15-17-40/h3-6,8-9,11-12,18-20,23H,1,7,10,13-17,21H2,2H3,(H,34,42)(H,32,33,37)(H,35,36,38)/t23-/m1/s1
InChIKeyWEFQZVAPJGXAMW-HSZRJFAPSA-N
MW564.70 g/mol
LogP3.93
Rot. Bonds8

About N-[(3R)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide

N-[(3R)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide (PubChem CID 141494048) has the molecular formula C31H36N10O and a molecular weight of 564.70 g/mol. Its IUPAC name is N-[(3R)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide
PubChem CID141494048
Molecular FormulaC31H36N10O
Molecular Weight564.70 g/mol
Exact Mass564.31
IUPAC NameN-[(3R)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCCN(c2nc(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1
InChIInChI=1S/C31H36N10O/c1-3-29(42)34-23-10-7-13-41(21-23)30-25-18-28(33-20-26(25)36-31(38-30)35-22-8-5-4-6-9-22)37-27-12-11-24(19-32-27)40-16-14-39(2)15-17-40/h3-6,8-9,11-12,18-20,23H,1,7,10,13-17,21H2,2H3,(H,34,42)(H,32,33,37)(H,35,36,38)/t23-/m1/s1
InChIKeyWEFQZVAPJGXAMW-HSZRJFAPSA-N
XLogP3.93
TPSA114.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.70
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide (CID 141494048) is N-[(3R)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CCCN(c2nc(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1.
What is the InChIKey of N-[(3R)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide?
The InChIKey is WEFQZVAPJGXAMW-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H36N10O/c1-3-29(42)34-23-10-7-13-41(21-23)30-25-18-28(33-20-26(25)36-31(38-30)35-22-8-5-4-6-9-22)37-27-12-11-24(19-32-27)40-16-14-39(2)15-17-40/h3-6,8-9,11-12,18-20,23H,1,7,10,13-17,21H2,2H3,(H,34,42)(H,32,33,37)(H,35,36,38)/t23-/m1/s1.
What are the key properties of N-[(3R)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide?
N-[(3R)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide has a molecular weight of 564.70 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide is sourced from PubChem (CID 141494048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).