2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-[1-[2-(dimethylamino)propyl]pyrazol-4-yl]-4-methoxy-2-pyridinyl]pyrimidine-4,6-diamine

C28H34F2N8O3 — CID 170305660

About 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-[1-[2-(dimethylamino)propyl]pyrazol-4-yl]-4-methoxy-2-pyridinyl]pyrimidine-4,6-diamine

2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-[1-[2-(dimethylamino)propyl]pyrazol-4-yl]-4-methoxy-2-pyridinyl]pyrimidine-4,6-diamine (PubChem CID 170305660) has the molecular formula C28H34F2N8O3 and a molecular weight of 568.63 g/mol. Its IUPAC name is 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-[1-[2-(dimethylamino)propyl]pyrazol-4-yl]-4-methoxy-2-pyridinyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-[1-[2-(dimethylamino)propyl]pyrazol-4-yl]-4-methoxy-2-pyridinyl]pyrimidine-4,6-diamine
• PubChem CID: 170305660
• Molecular Formula: C28H34F2N8O3
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.27
• IUPAC Name: 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-[1-[2-(dimethylamino)propyl]pyrazol-4-yl]-4-methoxy-2-pyridinyl]pyrimidine-4,6-diamine
• SMILES: COc1ccc(CNc2cc(Nc3cc(OC)c(-c4cnn(CC(C)N(C)C)c4)cn3)nc(C(F)F)n2)c(OC)c1
• InChI: InChI=1S/C28H34F2N8O3/c1-17(37(2)3)15-38-16-19(13-33-38)21-14-32-24(10-23(21)41-6)34-26-11-25(35-28(36-26)27(29)30)31-12-18-7-8-20(39-4)9-22(18)40-5/h7-11,13-14,16-17,27H,12,15H2,1-6H3,(H2,31,32,34,35,36)
• InChIKey: DTSOXYZLKMDOQX-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 111.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-[1-[2-(dimethylamino)propyl]pyrazol-4-yl]-4-methoxy-2-pyridinyl]pyrimidine-4,6-diamine?

The IUPAC name of 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-[1-[2-(dimethylamino)propyl]pyrazol-4-yl]-4-methoxy-2-pyridinyl]pyrimidine-4,6-diamine (CID 170305660) is 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-[1-[2-(dimethylamino)propyl]pyrazol-4-yl]-4-methoxy-2-pyridinyl]pyrimidine-4,6-diamine.

What is the SMILES notation for 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-[1-[2-(dimethylamino)propyl]pyrazol-4-yl]-4-methoxy-2-pyridinyl]pyrimidine-4,6-diamine?

The canonical SMILES for 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-[1-[2-(dimethylamino)propyl]pyrazol-4-yl]-4-methoxy-2-pyridinyl]pyrimidine-4,6-diamine is COc1ccc(CNc2cc(Nc3cc(OC)c(-c4cnn(CC(C)N(C)C)c4)cn3)nc(C(F)F)n2)c(OC)c1.

What is the InChIKey of 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-[1-[2-(dimethylamino)propyl]pyrazol-4-yl]-4-methoxy-2-pyridinyl]pyrimidine-4,6-diamine?

The InChIKey is DTSOXYZLKMDOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N8O3/c1-17(37(2)3)15-38-16-19(13-33-38)21-14-32-24(10-23(21)41-6)34-26-11-25(35-28(36-26)27(29)30)31-12-18-7-8-20(39-4)9-22(18)40-5/h7-11,13-14,16-17,27H,12,15H2,1-6H3,(H2,31,32,34,35,36).

What are the key properties of 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-[1-[2-(dimethylamino)propyl]pyrazol-4-yl]-4-methoxy-2-pyridinyl]pyrimidine-4,6-diamine?

2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-[1-[2-(dimethylamino)propyl]pyrazol-4-yl]-4-methoxy-2-pyridinyl]pyrimidine-4,6-diamine has a molecular weight of 568.63 g/mol, XLogP of 5.00, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-[1-[2-(dimethylamino)propyl]pyrazol-4-yl]-4-methoxy-2-pyridinyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 170305660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).