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

C30H36FN9O5S2 — CID 134363595

About 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[4-[(3-fluoro-5-nitrophenyl)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-fluoro-5-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 134363595) has the molecular formula C30H36FN9O5S2 and a molecular weight of 685.81 g/mol. Its IUPAC name is 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[4-[(3-fluoro-5-nitrophenyl)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-fluoro-5-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
• PubChem CID: 134363595
• Molecular Formula: C30H36FN9O5S2
• Molecular Weight: 685.81 g/mol
• Exact Mass: 685.23
• IUPAC Name: 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[4-[(3-fluoro-5-nitrophenyl)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)Cc3cc(F)cc([N+](=O)[O-])c3)cc2)nc1N1CCN(CCN(C)C)CC1
• InChI: InChI=1S/C30H36FN9O5S2/c1-20-15-26(36-35-20)32-28-27(45-4)29(39-13-11-38(12-14-39)10-9-37(2)3)34-30(33-28)46-24-5-7-25(8-6-24)47(43,44)19-21-16-22(31)18-23(17-21)40(41)42/h5-8,15-18H,9-14,19H2,1-4H3,(H2,32,33,34,35,36)
• InChIKey: BPBCLNGZWXCFPY-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 162.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.81
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[4-[(3-fluoro-5-nitrophenyl)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-fluoro-5-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 134363595) is 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[4-[(3-fluoro-5-nitrophenyl)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-fluoro-5-nitrophenyl)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-fluoro-5-nitrophenyl)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)Cc3cc(F)cc([N+](=O)[O-])c3)cc2)nc1N1CCN(CCN(C)C)CC1.

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

The InChIKey is BPBCLNGZWXCFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN9O5S2/c1-20-15-26(36-35-20)32-28-27(45-4)29(39-13-11-38(12-14-39)10-9-37(2)3)34-30(33-28)46-24-5-7-25(8-6-24)47(43,44)19-21-16-22(31)18-23(17-21)40(41)42/h5-8,15-18H,9-14,19H2,1-4H3,(H2,32,33,34,35,36).

What are the key properties of 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[4-[(3-fluoro-5-nitrophenyl)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-fluoro-5-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 685.81 g/mol, XLogP of 4.12, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[4-[(3-fluoro-5-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 134363595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).