[5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone

C29H35FN8O — CID 59402321

About [5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone

[5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone (PubChem CID 59402321) has the molecular formula C29H35FN8O and a molecular weight of 530.65 g/mol. Its IUPAC name is [5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
• PubChem CID: 59402321
• Molecular Formula: C29H35FN8O
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.29
• IUPAC Name: [5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
• SMILES: CC1Cc2ccc(-c3ccc(C(=O)N4CC[C@H](F)C4)nc3)cc2CN1c1cc(N2CCN(C)CC2)nc(N)n1
• InChI: InChI=1S/C29H35FN8O/c1-19-13-20-3-4-21(22-5-6-25(32-16-22)28(39)37-8-7-24(30)18-37)14-23(20)17-38(19)27-15-26(33-29(31)34-27)36-11-9-35(2)10-12-36/h3-6,14-16,19,24H,7-13,17-18H2,1-2H3,(H2,31,33,34)/t19?,24-/m0/s1
• InChIKey: TZGBQHMMPYRABZ-WIIYFNMSSA-N
• XLogP: 3.01
• TPSA: 94.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone?

The IUPAC name of [5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone (CID 59402321) is [5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone.

What is the SMILES notation for [5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone?

The canonical SMILES for [5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone is CC1Cc2ccc(-c3ccc(C(=O)N4CC[C@H](F)C4)nc3)cc2CN1c1cc(N2CCN(C)CC2)nc(N)n1.

What is the InChIKey of [5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone?

The InChIKey is TZGBQHMMPYRABZ-WIIYFNMSSA-N. The full InChI is InChI=1S/C29H35FN8O/c1-19-13-20-3-4-21(22-5-6-25(32-16-22)28(39)37-8-7-24(30)18-37)14-23(20)17-38(19)27-15-26(33-29(31)34-27)36-11-9-35(2)10-12-36/h3-6,14-16,19,24H,7-13,17-18H2,1-2H3,(H2,31,33,34)/t19?,24-/m0/s1.

What are the key properties of [5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone?

[5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone has a molecular weight of 530.65 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone is sourced from PubChem (CID 59402321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).