6-(2-chloro-3,5-dimethoxyphenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one

C29H37ClN6O5 — CID 118298971

About 6-(2-chloro-3,5-dimethoxyphenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-3,5-dimethoxyphenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 118298971) has the molecular formula C29H37ClN6O5 and a molecular weight of 585.11 g/mol. Its IUPAC name is 6-(2-chloro-3,5-dimethoxyphenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-chloro-3,5-dimethoxyphenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 118298971
• Molecular Formula: C29H37ClN6O5
• Molecular Weight: 585.11 g/mol
• Exact Mass: 584.25
• IUPAC Name: 6-(2-chloro-3,5-dimethoxyphenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=O)N1CCN(CCCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(N[C@@H](C)COC)nc32)CC1
• InChI: InChI=1S/C29H37ClN6O5/c1-6-25(37)35-12-10-34(11-13-35)8-7-9-36-27-20(17-31-29(33-27)32-19(2)18-39-3)14-23(28(36)38)22-15-21(40-4)16-24(41-5)26(22)30/h6,14-17,19H,1,7-13,18H2,2-5H3,(H,31,32,33)/t19-/m0/s1
• InChIKey: SGDJFAPTKOZVKU-IBGZPJMESA-N
• XLogP: 3.30
• TPSA: 111.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.11
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-3,5-dimethoxyphenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2-chloro-3,5-dimethoxyphenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one (CID 118298971) is 6-(2-chloro-3,5-dimethoxyphenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2-chloro-3,5-dimethoxyphenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2-chloro-3,5-dimethoxyphenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CCN(CCCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(N[C@@H](C)COC)nc32)CC1.

What is the InChIKey of 6-(2-chloro-3,5-dimethoxyphenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is SGDJFAPTKOZVKU-IBGZPJMESA-N. The full InChI is InChI=1S/C29H37ClN6O5/c1-6-25(37)35-12-10-34(11-13-35)8-7-9-36-27-20(17-31-29(33-27)32-19(2)18-39-3)14-23(28(36)38)22-15-21(40-4)16-24(41-5)26(22)30/h6,14-17,19H,1,7-13,18H2,2-5H3,(H,31,32,33)/t19-/m0/s1.

What are the key properties of 6-(2-chloro-3,5-dimethoxyphenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one?

6-(2-chloro-3,5-dimethoxyphenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 585.11 g/mol, XLogP of 3.30, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-3,5-dimethoxyphenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 118298971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).