N-[(3S,4R)-4-[[8-(cyclopropylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide

C30H33Cl2N9O3 — CID 135180706

About N-[(3S,4R)-4-[[8-(cyclopropylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide

N-[(3S,4R)-4-[[8-(cyclopropylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide (PubChem CID 135180706) has the molecular formula C30H33Cl2N9O3 and a molecular weight of 638.56 g/mol. Its IUPAC name is N-[(3S,4R)-4-[[8-(cyclopropylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-4-[[8-(cyclopropylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide
• PubChem CID: 135180706
• Molecular Formula: C30H33Cl2N9O3
• Molecular Weight: 638.56 g/mol
• Exact Mass: 637.21
• IUPAC Name: N-[(3S,4R)-4-[[8-(cyclopropylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CN(c2cnn(C)c2)C[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCC3CC3)c2n1
• InChI: InChI=1S/C30H33Cl2N9O3/c1-5-24(42)36-20-14-41(18-12-35-40(2)13-18)15-21(20)38-30-34-11-17-8-19(37-29(28(17)39-30)33-10-16-6-7-16)25-26(31)22(43-3)9-23(44-4)27(25)32/h5,8-9,11-13,16,20-21H,1,6-7,10,14-15H2,2-4H3,(H,33,37)(H,36,42)(H,34,38,39)/t20-,21+/m0/s1
• InChIKey: GJTFOFJIYYHVPU-LEWJYISDSA-N
• XLogP: 4.54
• TPSA: 131.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.56
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[[8-(cyclopropylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide?

The IUPAC name of N-[(3S,4R)-4-[[8-(cyclopropylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide (CID 135180706) is N-[(3S,4R)-4-[[8-(cyclopropylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide.

What is the SMILES notation for N-[(3S,4R)-4-[[8-(cyclopropylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide?

The canonical SMILES for N-[(3S,4R)-4-[[8-(cyclopropylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1CN(c2cnn(C)c2)C[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCC3CC3)c2n1.

What is the InChIKey of N-[(3S,4R)-4-[[8-(cyclopropylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide?

The InChIKey is GJTFOFJIYYHVPU-LEWJYISDSA-N. The full InChI is InChI=1S/C30H33Cl2N9O3/c1-5-24(42)36-20-14-41(18-12-35-40(2)13-18)15-21(20)38-30-34-11-17-8-19(37-29(28(17)39-30)33-10-16-6-7-16)25-26(31)22(43-3)9-23(44-4)27(25)32/h5,8-9,11-13,16,20-21H,1,6-7,10,14-15H2,2-4H3,(H,33,37)(H,36,42)(H,34,38,39)/t20-,21+/m0/s1.

What are the key properties of N-[(3S,4R)-4-[[8-(cyclopropylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide?

N-[(3S,4R)-4-[[8-(cyclopropylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 638.56 g/mol, XLogP of 4.54, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-4-[[8-(cyclopropylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 135180706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).