N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;hydrochloride

C25H29ClFN7 — CID 139330155

About N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;hydrochloride

N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;hydrochloride (PubChem CID 139330155) has the molecular formula C25H29ClFN7 and a molecular weight of 482.01 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;hydrochloride
• PubChem CID: 139330155
• Molecular Formula: C25H29ClFN7
• Molecular Weight: 482.01 g/mol
• Exact Mass: 481.22
• IUPAC Name: N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;hydrochloride
• SMILES: CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCN[C@@H](C)C3)c12.Cl
• InChI: InChI=1S/C25H28FN7.ClH/c1-15(2)19-12-29-23(17-4-6-18(26)7-5-17)32-24(19)31-20-8-9-28-25-22(20)21(13-30-25)33-11-10-27-16(3)14-33;/h4-9,12-13,15-16,27H,10-11,14H2,1-3H3,(H2,28,29,30,31,32);1H/t16-;/m0./s1
• InChIKey: VWFAKOZCFLSUNE-NTISSMGPSA-N
• XLogP: 5.25
• TPSA: 81.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.01
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;hydrochloride?

The IUPAC name of N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;hydrochloride (CID 139330155) is N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;hydrochloride.

What is the SMILES notation for N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;hydrochloride?

The canonical SMILES for N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;hydrochloride is CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCN[C@@H](C)C3)c12.Cl.

What is the InChIKey of N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;hydrochloride?

The InChIKey is VWFAKOZCFLSUNE-NTISSMGPSA-N. The full InChI is InChI=1S/C25H28FN7.ClH/c1-15(2)19-12-29-23(17-4-6-18(26)7-5-17)32-24(19)31-20-8-9-28-25-22(20)21(13-30-25)33-11-10-27-16(3)14-33;/h4-9,12-13,15-16,27H,10-11,14H2,1-3H3,(H2,28,29,30,31,32);1H/t16-;/m0./s1.

What are the key properties of N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;hydrochloride?

N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;hydrochloride has a molecular weight of 482.01 g/mol, XLogP of 5.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(3S)-3-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;hydrochloride is sourced from PubChem (CID 139330155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).