N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-1,3-benzoxazol-2-amine

C30H33FN8O — CID 21302912

About N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-1,3-benzoxazol-2-amine

N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-1,3-benzoxazol-2-amine (PubChem CID 21302912) has the molecular formula C30H33FN8O and a molecular weight of 540.65 g/mol. Its IUPAC name is N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-1,3-benzoxazol-2-amine
• PubChem CID: 21302912
• Molecular Formula: C30H33FN8O
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.28
• IUPAC Name: N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-1,3-benzoxazol-2-amine
• SMILES: CN1CCN(C2CCC(n3cc(-c4ccc(Nc5nc6ccccc6o5)c(F)c4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C30H33FN8O/c1-37-12-14-38(15-13-37)20-7-9-21(10-8-20)39-17-22(27-28(32)33-18-34-29(27)39)19-6-11-24(23(31)16-19)35-30-36-25-4-2-3-5-26(25)40-30/h2-6,11,16-18,20-21H,7-10,12-15H2,1H3,(H,35,36)(H2,32,33,34)
• InChIKey: GPFHLRTYRFPONG-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 101.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-1,3-benzoxazol-2-amine?

The IUPAC name of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-1,3-benzoxazol-2-amine (CID 21302912) is N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-1,3-benzoxazol-2-amine.

What is the SMILES notation for N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-1,3-benzoxazol-2-amine?

The canonical SMILES for N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-1,3-benzoxazol-2-amine is CN1CCN(C2CCC(n3cc(-c4ccc(Nc5nc6ccccc6o5)c(F)c4)c4c(N)ncnc43)CC2)CC1.

What is the InChIKey of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-1,3-benzoxazol-2-amine?

The InChIKey is GPFHLRTYRFPONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O/c1-37-12-14-38(15-13-37)20-7-9-21(10-8-20)39-17-22(27-28(32)33-18-34-29(27)39)19-6-11-24(23(31)16-19)35-30-36-25-4-2-3-5-26(25)40-30/h2-6,11,16-18,20-21H,7-10,12-15H2,1H3,(H,35,36)(H2,32,33,34).

What are the key properties of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-1,3-benzoxazol-2-amine?

N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-1,3-benzoxazol-2-amine has a molecular weight of 540.65 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 21302912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).