N-[[4-[3-[[5-[3-[2-[5-[2-(cyclohexylamino)-4-propan-2-ylpyrimidin-5-yl]-1,2-oxazol-3-yl]ethyl]-1,2-oxazol-5-yl]-4-propan-2-ylpyrimidin-2-yl]amino]cyclopentyl]-3-fluorophenyl]methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-amine

C51H61FN12O3 — CID 163867090

About N-[[4-[3-[[5-[3-[2-[5-[2-(cyclohexylamino)-4-propan-2-ylpyrimidin-5-yl]-1,2-oxazol-3-yl]ethyl]-1,2-oxazol-5-yl]-4-propan-2-ylpyrimidin-2-yl]amino]cyclopentyl]-3-fluorophenyl]methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-amine

N-[[4-[3-[[5-[3-[2-[5-[2-(cyclohexylamino)-4-propan-2-ylpyrimidin-5-yl]-1,2-oxazol-3-yl]ethyl]-1,2-oxazol-5-yl]-4-propan-2-ylpyrimidin-2-yl]amino]cyclopentyl]-3-fluorophenyl]methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-amine (PubChem CID 163867090) has the molecular formula C51H61FN12O3 and a molecular weight of 909.13 g/mol. Its IUPAC name is N-[[4-[3-[[5-[3-[2-[5-[2-(cyclohexylamino)-4-propan-2-ylpyrimidin-5-yl]-1,2-oxazol-3-yl]ethyl]-1,2-oxazol-5-yl]-4-propan-2-ylpyrimidin-2-yl]amino]cyclopentyl]-3-fluorophenyl]methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[[4-[3-[[5-[3-[2-[5-[2-(cyclohexylamino)-4-propan-2-ylpyrimidin-5-yl]-1,2-oxazol-3-yl]ethyl]-1,2-oxazol-5-yl]-4-propan-2-ylpyrimidin-2-yl]amino]cyclopentyl]-3-fluorophenyl]methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-amine
• PubChem CID: 163867090
• Molecular Formula: C51H61FN12O3
• Molecular Weight: 909.13 g/mol
• Exact Mass: 908.50
• IUPAC Name: N-[[4-[3-[[5-[3-[2-[5-[2-(cyclohexylamino)-4-propan-2-ylpyrimidin-5-yl]-1,2-oxazol-3-yl]ethyl]-1,2-oxazol-5-yl]-4-propan-2-ylpyrimidin-2-yl]amino]cyclopentyl]-3-fluorophenyl]methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-amine
• SMILES: Cc1cc(-c2cnc(NCc3ccc(C4CCC(Nc5ncc(-c6cc(CCc7cc(-c8cnc(NC9CCCCC9)nc8C(C)C)on7)no6)c(C(C)C)n5)C4)c(F)c3)nc2C(C)C)on1
• InChI: InChI=1S/C51H61FN12O3/c1-28(2)46-39(43-19-31(7)62-65-43)25-54-49(59-46)53-24-32-13-18-38(42(52)20-32)33-14-15-35(21-33)58-51-56-27-41(48(61-51)30(5)6)45-23-37(64-67-45)17-16-36-22-44(66-63-36)40-26-55-50(60-47(40)29(3)4)57-34-11-9-8-10-12-34/h13,18-20,22-23,25-30,33-35H,8-12,14-17,21,24H2,1-7H3,(H,53,54,59)(H,55,57,60)(H,56,58,61)
• InChIKey: PHORDAQEIVGNQO-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 191.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.13
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[[5-[3-[2-[5-[2-(cyclohexylamino)-4-propan-2-ylpyrimidin-5-yl]-1,2-oxazol-3-yl]ethyl]-1,2-oxazol-5-yl]-4-propan-2-ylpyrimidin-2-yl]amino]cyclopentyl]-3-fluorophenyl]methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-amine?

The IUPAC name of N-[[4-[3-[[5-[3-[2-[5-[2-(cyclohexylamino)-4-propan-2-ylpyrimidin-5-yl]-1,2-oxazol-3-yl]ethyl]-1,2-oxazol-5-yl]-4-propan-2-ylpyrimidin-2-yl]amino]cyclopentyl]-3-fluorophenyl]methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-amine (CID 163867090) is N-[[4-[3-[[5-[3-[2-[5-[2-(cyclohexylamino)-4-propan-2-ylpyrimidin-5-yl]-1,2-oxazol-3-yl]ethyl]-1,2-oxazol-5-yl]-4-propan-2-ylpyrimidin-2-yl]amino]cyclopentyl]-3-fluorophenyl]methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-amine.

What is the SMILES notation for N-[[4-[3-[[5-[3-[2-[5-[2-(cyclohexylamino)-4-propan-2-ylpyrimidin-5-yl]-1,2-oxazol-3-yl]ethyl]-1,2-oxazol-5-yl]-4-propan-2-ylpyrimidin-2-yl]amino]cyclopentyl]-3-fluorophenyl]methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-amine?

The canonical SMILES for N-[[4-[3-[[5-[3-[2-[5-[2-(cyclohexylamino)-4-propan-2-ylpyrimidin-5-yl]-1,2-oxazol-3-yl]ethyl]-1,2-oxazol-5-yl]-4-propan-2-ylpyrimidin-2-yl]amino]cyclopentyl]-3-fluorophenyl]methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-amine is Cc1cc(-c2cnc(NCc3ccc(C4CCC(Nc5ncc(-c6cc(CCc7cc(-c8cnc(NC9CCCCC9)nc8C(C)C)on7)no6)c(C(C)C)n5)C4)c(F)c3)nc2C(C)C)on1.

What is the InChIKey of N-[[4-[3-[[5-[3-[2-[5-[2-(cyclohexylamino)-4-propan-2-ylpyrimidin-5-yl]-1,2-oxazol-3-yl]ethyl]-1,2-oxazol-5-yl]-4-propan-2-ylpyrimidin-2-yl]amino]cyclopentyl]-3-fluorophenyl]methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-amine?

The InChIKey is PHORDAQEIVGNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61FN12O3/c1-28(2)46-39(43-19-31(7)62-65-43)25-54-49(59-46)53-24-32-13-18-38(42(52)20-32)33-14-15-35(21-33)58-51-56-27-41(48(61-51)30(5)6)45-23-37(64-67-45)17-16-36-22-44(66-63-36)40-26-55-50(60-47(40)29(3)4)57-34-11-9-8-10-12-34/h13,18-20,22-23,25-30,33-35H,8-12,14-17,21,24H2,1-7H3,(H,53,54,59)(H,55,57,60)(H,56,58,61).

What are the key properties of N-[[4-[3-[[5-[3-[2-[5-[2-(cyclohexylamino)-4-propan-2-ylpyrimidin-5-yl]-1,2-oxazol-3-yl]ethyl]-1,2-oxazol-5-yl]-4-propan-2-ylpyrimidin-2-yl]amino]cyclopentyl]-3-fluorophenyl]methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-amine?

N-[[4-[3-[[5-[3-[2-[5-[2-(cyclohexylamino)-4-propan-2-ylpyrimidin-5-yl]-1,2-oxazol-3-yl]ethyl]-1,2-oxazol-5-yl]-4-propan-2-ylpyrimidin-2-yl]amino]cyclopentyl]-3-fluorophenyl]methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-amine has a molecular weight of 909.13 g/mol, XLogP of 11.73, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-[[5-[3-[2-[5-[2-(cyclohexylamino)-4-propan-2-ylpyrimidin-5-yl]-1,2-oxazol-3-yl]ethyl]-1,2-oxazol-5-yl]-4-propan-2-ylpyrimidin-2-yl]amino]cyclopentyl]-3-fluorophenyl]methyl]-5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-amine is sourced from PubChem (CID 163867090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).