5-fluoro-2-N-[3-(5-methyltetrazol-1-yl)-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

C30H45FN10O — CID 46865954

About 5-fluoro-2-N-[3-(5-methyltetrazol-1-yl)-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

5-fluoro-2-N-[3-(5-methyltetrazol-1-yl)-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 46865954) has the molecular formula C30H45FN10O and a molecular weight of 580.76 g/mol. Its IUPAC name is 5-fluoro-2-N-[3-(5-methyltetrazol-1-yl)-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-fluoro-2-N-[3-(5-methyltetrazol-1-yl)-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
• PubChem CID: 46865954
• Molecular Formula: C30H45FN10O
• Molecular Weight: 580.76 g/mol
• Exact Mass: 580.38
• IUPAC Name: 5-fluoro-2-N-[3-(5-methyltetrazol-1-yl)-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
• SMILES: Cc1nnnn1-c1cc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)ccc1OC1CCN(C(C)C)CC1
• InChI: InChI=1S/C30H45FN10O/c1-19(2)40-13-11-23(12-14-40)42-26-10-9-21(15-25(26)41-20(3)36-37-38-41)34-28-32-18-24(31)27(35-28)33-22-16-29(4,5)39(8)30(6,7)17-22/h9-10,15,18-19,22-23H,11-14,16-17H2,1-8H3,(H2,32,33,34,35)
• InChIKey: SFNGYEUADMMAKN-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 109.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.76
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-[3-(5-methyltetrazol-1-yl)-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-fluoro-2-N-[3-(5-methyltetrazol-1-yl)-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (CID 46865954) is 5-fluoro-2-N-[3-(5-methyltetrazol-1-yl)-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-fluoro-2-N-[3-(5-methyltetrazol-1-yl)-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-fluoro-2-N-[3-(5-methyltetrazol-1-yl)-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is Cc1nnnn1-c1cc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)ccc1OC1CCN(C(C)C)CC1.

What is the InChIKey of 5-fluoro-2-N-[3-(5-methyltetrazol-1-yl)-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?

The InChIKey is SFNGYEUADMMAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45FN10O/c1-19(2)40-13-11-23(12-14-40)42-26-10-9-21(15-25(26)41-20(3)36-37-38-41)34-28-32-18-24(31)27(35-28)33-22-16-29(4,5)39(8)30(6,7)17-22/h9-10,15,18-19,22-23H,11-14,16-17H2,1-8H3,(H2,32,33,34,35).

What are the key properties of 5-fluoro-2-N-[3-(5-methyltetrazol-1-yl)-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?

5-fluoro-2-N-[3-(5-methyltetrazol-1-yl)-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 580.76 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-N-[3-(5-methyltetrazol-1-yl)-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 46865954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).