1-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone

C28H29F2N9O3 — CID 24816113

About 1-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone

1-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone (PubChem CID 24816113) has the molecular formula C28H29F2N9O3 and a molecular weight of 577.60 g/mol. Its IUPAC name is 1-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone
• PubChem CID: 24816113
• Molecular Formula: C28H29F2N9O3
• Molecular Weight: 577.60 g/mol
• Exact Mass: 577.24
• IUPAC Name: 1-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone
• SMILES: COc1cc(OC)c(F)c(Nc2ncncc2-c2cc(Nc3ccc(CN4CCN(C(C)=O)CC4)cn3)ncn2)c1F
• InChI: InChI=1S/C28H29F2N9O3/c1-17(40)39-8-6-38(7-9-39)14-18-4-5-23(32-12-18)36-24-10-20(33-16-34-24)19-13-31-15-35-28(19)37-27-25(29)21(41-2)11-22(42-3)26(27)30/h4-5,10-13,15-16H,6-9,14H2,1-3H3,(H,31,35,37)(H,32,33,34,36)
• InChIKey: PNCFUDLLXJUXSH-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 130.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.60
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone (CID 24816113) is 1-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone is COc1cc(OC)c(F)c(Nc2ncncc2-c2cc(Nc3ccc(CN4CCN(C(C)=O)CC4)cn3)ncn2)c1F.

What is the InChIKey of 1-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone?

The InChIKey is PNCFUDLLXJUXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N9O3/c1-17(40)39-8-6-38(7-9-39)14-18-4-5-23(32-12-18)36-24-10-20(33-16-34-24)19-13-31-15-35-28(19)37-27-25(29)21(41-2)11-22(42-3)26(27)30/h4-5,10-13,15-16H,6-9,14H2,1-3H3,(H,31,35,37)(H,32,33,34,36).

What are the key properties of 1-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone?

1-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 577.60 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[6-[[6-[4-(2,6-difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 24816113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).