N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxetan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide

C30H32Cl2N8O4 — CID 135180174

About N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxetan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide

N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxetan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide (PubChem CID 135180174) has the molecular formula C30H32Cl2N8O4 and a molecular weight of 639.54 g/mol. Its IUPAC name is N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxetan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxetan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide
• PubChem CID: 135180174
• Molecular Formula: C30H32Cl2N8O4
• Molecular Weight: 639.54 g/mol
• Exact Mass: 638.19
• IUPAC Name: N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxetan-3-ylamino)-2,6-naphthyridin-3-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]1Nc1cc2c(NC3COC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
• InChI: InChI=1S/C30H32Cl2N8O4/c1-5-26(41)37-22-13-40(18-10-34-39(2)11-18)12-21(22)36-25-7-19-16(9-33-25)6-20(38-30(19)35-17-14-44-15-17)27-28(31)23(42-3)8-24(43-4)29(27)32/h5-11,17,21-22H,1,12-15H2,2-4H3,(H,33,36)(H,35,38)(H,37,41)/t21-,22+/m1/s1
• InChIKey: WWMKLQPCHZSWBN-YADHBBJMSA-N
• XLogP: 4.14
• TPSA: 127.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.54
LogP ≤ 5	4.14
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-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxetan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide?

The IUPAC name of N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxetan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide (CID 135180174) is N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxetan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide.

What is the SMILES notation for N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxetan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide?

The canonical SMILES for N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxetan-3-ylamino)-2,6-naphthyridin-3-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]1Nc1cc2c(NC3COC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.

What is the InChIKey of N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxetan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide?

The InChIKey is WWMKLQPCHZSWBN-YADHBBJMSA-N. The full InChI is InChI=1S/C30H32Cl2N8O4/c1-5-26(41)37-22-13-40(18-10-34-39(2)11-18)12-21(22)36-25-7-19-16(9-33-25)6-20(38-30(19)35-17-14-44-15-17)27-28(31)23(42-3)8-24(43-4)29(27)32/h5-11,17,21-22H,1,12-15H2,2-4H3,(H,33,36)(H,35,38)(H,37,41)/t21-,22+/m1/s1.

What are the key properties of N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxetan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide?

N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxetan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 639.54 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxetan-3-ylamino)-2,6-naphthyridin-3-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 135180174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).