4-[[6-[[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxamide

C27H28Cl2N10O3 — CID 24815234

About 4-[[6-[[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxamide

4-[[6-[[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxamide (PubChem CID 24815234) has the molecular formula C27H28Cl2N10O3 and a molecular weight of 611.49 g/mol. Its IUPAC name is 4-[[6-[[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[6-[[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxamide
• PubChem CID: 24815234
• Molecular Formula: C27H28Cl2N10O3
• Molecular Weight: 611.49 g/mol
• Exact Mass: 610.17
• IUPAC Name: 4-[[6-[[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxamide
• SMILES: COc1cc(OC)c(Cl)c(Nc2ncncc2-c2cc(Nc3ccc(CN4CCN(C(N)=O)CC4)cn3)ncn2)c1Cl
• InChI: InChI=1S/C27H28Cl2N10O3/c1-41-19-10-20(42-2)24(29)25(23(19)28)37-26-17(12-31-14-35-26)18-9-22(34-15-33-18)36-21-4-3-16(11-32-21)13-38-5-7-39(8-6-38)27(30)40/h3-4,9-12,14-15H,5-8,13H2,1-2H3,(H2,30,40)(H,31,35,37)(H,32,33,34,36)
• InChIKey: CIHFDNJEKWTWLJ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 156.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.49
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-[[6-[[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxamide (CID 24815234) is 4-[[6-[[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxamide.

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

The canonical SMILES for 4-[[6-[[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxamide is COc1cc(OC)c(Cl)c(Nc2ncncc2-c2cc(Nc3ccc(CN4CCN(C(N)=O)CC4)cn3)ncn2)c1Cl.

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

The InChIKey is CIHFDNJEKWTWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N10O3/c1-41-19-10-20(42-2)24(29)25(23(19)28)37-26-17(12-31-14-35-26)18-9-22(34-15-33-18)36-21-4-3-16(11-32-21)13-38-5-7-39(8-6-38)27(30)40/h3-4,9-12,14-15H,5-8,13H2,1-2H3,(H2,30,40)(H,31,35,37)(H,32,33,34,36).

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

4-[[6-[[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxamide has a molecular weight of 611.49 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 24815234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).