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

C29H38Cl2N6O4 — CID 121470938

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

1-[4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 121470938) has the molecular formula C29H38Cl2N6O4 and a molecular weight of 605.57 g/mol. Its IUPAC name is 1-[4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 121470938
• Molecular Formula: C29H38Cl2N6O4
• Molecular Weight: 605.57 g/mol
• Exact Mass: 604.23
• IUPAC Name: 1-[4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(CCCN2CC(c3c(Cl)c(OC)cc(OC)c3Cl)=Cc3cnc(N[C@@H](C)COC)nc32)CC1
• InChI: InChI=1S/C29H38Cl2N6O4/c1-6-24(38)36-12-10-35(11-13-36)8-7-9-37-17-21(25-26(30)22(40-4)15-23(41-5)27(25)31)14-20-16-32-29(34-28(20)37)33-19(2)18-39-3/h6,14-16,19H,1,7-13,17-18H2,2-5H3,(H,32,33,34)/t19-/m0/s1
• InChIKey: XAQNJIOTGJYPCB-IBGZPJMESA-N
• XLogP: 4.33
• TPSA: 92.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.57
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one (CID 121470938) is 1-[4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(CCCN2CC(c3c(Cl)c(OC)cc(OC)c3Cl)=Cc3cnc(N[C@@H](C)COC)nc32)CC1.

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

The InChIKey is XAQNJIOTGJYPCB-IBGZPJMESA-N. The full InChI is InChI=1S/C29H38Cl2N6O4/c1-6-24(38)36-12-10-35(11-13-36)8-7-9-37-17-21(25-26(30)22(40-4)15-23(41-5)27(25)31)14-20-16-32-29(34-28(20)37)33-19(2)18-39-3/h6,14-16,19H,1,7-13,17-18H2,2-5H3,(H,32,33,34)/t19-/m0/s1.

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

1-[4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 605.57 g/mol, XLogP of 4.33, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121470938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).