5-chloro-2-N-[2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine

C27H34ClF2N7O — CID 144966586

About 5-chloro-2-N-[2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 144966586) has the molecular formula C27H34ClF2N7O and a molecular weight of 546.07 g/mol. Its IUPAC name is 5-chloro-2-N-[2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine
• PubChem CID: 144966586
• Molecular Formula: C27H34ClF2N7O
• Molecular Weight: 546.07 g/mol
• Exact Mass: 545.25
• IUPAC Name: 5-chloro-2-N-[2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3C(C)C)n2)c(OC2CC2)cc1C1CCN(C)CC1(F)F
• InChI: InChI=1S/C27H34ClF2N7O/c1-15(2)24-22(13-37(5)35-24)32-25-20(28)12-31-26(34-25)33-21-10-16(3)18(11-23(21)38-17-6-7-17)19-8-9-36(4)14-27(19,29)30/h10-13,15,17,19H,6-9,14H2,1-5H3,(H2,31,32,33,34)
• InChIKey: RIPBWYCOVQBMHZ-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 80.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.07
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 144966586) is 5-chloro-2-N-[2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3C(C)C)n2)c(OC2CC2)cc1C1CCN(C)CC1(F)F.

What is the InChIKey of 5-chloro-2-N-[2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine?

The InChIKey is RIPBWYCOVQBMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClF2N7O/c1-15(2)24-22(13-37(5)35-24)32-25-20(28)12-31-26(34-25)33-21-10-16(3)18(11-23(21)38-17-6-7-17)19-8-9-36(4)14-27(19,29)30/h10-13,15,17,19H,6-9,14H2,1-5H3,(H2,31,32,33,34).

What are the key properties of 5-chloro-2-N-[2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine?

5-chloro-2-N-[2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 546.07 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 144966586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).