6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[4-[(3-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C30H37FN8O3S2 — CID 134363488

About 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[4-[(3-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[4-[(3-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 134363488) has the molecular formula C30H37FN8O3S2 and a molecular weight of 640.81 g/mol. Its IUPAC name is 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[4-[(3-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[4-[(3-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
• PubChem CID: 134363488
• Molecular Formula: C30H37FN8O3S2
• Molecular Weight: 640.81 g/mol
• Exact Mass: 640.24
• IUPAC Name: 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[4-[(3-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
• SMILES: COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc(F)c3)cc2)nc1N1CCN(CCN(C)C)CC1
• InChI: InChI=1S/C30H37FN8O3S2/c1-21-18-26(36-35-21)32-28-27(42-4)29(39-16-14-38(15-17-39)13-12-37(2)3)34-30(33-28)43-24-8-10-25(11-9-24)44(40,41)20-22-6-5-7-23(31)19-22/h5-11,18-19H,12-17,20H2,1-4H3,(H2,32,33,34,35,36)
• InChIKey: JXOYODVFDHUEGQ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 119.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.81
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[4-[(3-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

The IUPAC name of 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[4-[(3-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 134363488) is 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[4-[(3-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

What is the SMILES notation for 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[4-[(3-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

The canonical SMILES for 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[4-[(3-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc(F)c3)cc2)nc1N1CCN(CCN(C)C)CC1.

What is the InChIKey of 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[4-[(3-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

The InChIKey is JXOYODVFDHUEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN8O3S2/c1-21-18-26(36-35-21)32-28-27(42-4)29(39-16-14-38(15-17-39)13-12-37(2)3)34-30(33-28)43-24-8-10-25(11-9-24)44(40,41)20-22-6-5-7-23(31)19-22/h5-11,18-19H,12-17,20H2,1-4H3,(H2,32,33,34,35,36).

What are the key properties of 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[4-[(3-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[4-[(3-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 640.81 g/mol, XLogP of 4.21, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[4-[(3-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 134363488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).