N-[6-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-3-pyridinyl]acetamide

C29H30Cl2N6O5 — CID 144744065

About N-[6-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-3-pyridinyl]acetamide

N-[6-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-3-pyridinyl]acetamide (PubChem CID 144744065) has the molecular formula C29H30Cl2N6O5 and a molecular weight of 613.50 g/mol. Its IUPAC name is N-[6-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[6-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-3-pyridinyl]acetamide
• PubChem CID: 144744065
• Molecular Formula: C29H30Cl2N6O5
• Molecular Weight: 613.50 g/mol
• Exact Mass: 612.17
• IUPAC Name: N-[6-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-3-pyridinyl]acetamide
• SMILES: COc1cc(OC)c(Cl)c(-c2cc3cnc(NC4CCOCC4)nc3n(CCc3ccc(NC(C)=O)cn3)c2=O)c1Cl
• InChI: InChI=1S/C29H30Cl2N6O5/c1-16(38)34-20-5-4-18(32-15-20)6-9-37-27-17(14-33-29(36-27)35-19-7-10-42-11-8-19)12-21(28(37)39)24-25(30)22(40-2)13-23(41-3)26(24)31/h4-5,12-15,19H,6-11H2,1-3H3,(H,34,38)(H,33,35,36)
• InChIKey: IMGPZZRGROUOMN-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 129.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.50
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-3-pyridinyl]acetamide?

The IUPAC name of N-[6-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-3-pyridinyl]acetamide (CID 144744065) is N-[6-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-3-pyridinyl]acetamide.

What is the SMILES notation for N-[6-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-3-pyridinyl]acetamide?

The canonical SMILES for N-[6-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-3-pyridinyl]acetamide is COc1cc(OC)c(Cl)c(-c2cc3cnc(NC4CCOCC4)nc3n(CCc3ccc(NC(C)=O)cn3)c2=O)c1Cl.

What is the InChIKey of N-[6-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-3-pyridinyl]acetamide?

The InChIKey is IMGPZZRGROUOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N6O5/c1-16(38)34-20-5-4-18(32-15-20)6-9-37-27-17(14-33-29(36-27)35-19-7-10-42-11-8-19)12-21(28(37)39)24-25(30)22(40-2)13-23(41-3)26(24)31/h4-5,12-15,19H,6-11H2,1-3H3,(H,34,38)(H,33,35,36).

What are the key properties of N-[6-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-3-pyridinyl]acetamide?

N-[6-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-3-pyridinyl]acetamide has a molecular weight of 613.50 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-3-pyridinyl]acetamide is sourced from PubChem (CID 144744065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).