6-[4-(aminomethyl)piperidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C30H34F2N8O5S2 — CID 122625324

IUPAC6-[4-(aminomethyl)piperidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)C(C)(C)c3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCC(CN)CC1
InChIInChI=1S/C30H34F2N8O5S2/c1-17-14-24(38-37-17)34-27-26(45-4)28(39-12-10-18(16-33)11-13-39)36-29(35-27)46-23-9-8-19(15-21(23)31)47(43,44)30(2,3)20-6-5-7-22(25(20)32)40(41)42/h5-9,14-15,18H,10-13,16,33H2,1-4H3,(H2,34,35,36,37,38)
InChIKeyWMMDQFYXIPFVTR-UHFFFAOYSA-N
MW688.78 g/mol
LogP5.48
Rot. Bonds11

About 6-[4-(aminomethyl)piperidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

6-[4-(aminomethyl)piperidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 122625324) has the molecular formula C30H34F2N8O5S2 and a molecular weight of 688.78 g/mol. Its IUPAC name is 6-[4-(aminomethyl)piperidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(aminomethyl)piperidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID122625324
Molecular FormulaC30H34F2N8O5S2
Molecular Weight688.78 g/mol
Exact Mass688.21
IUPAC Name6-[4-(aminomethyl)piperidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)C(C)(C)c3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCC(CN)CC1
InChIInChI=1S/C30H34F2N8O5S2/c1-17-14-24(38-37-17)34-27-26(45-4)28(39-12-10-18(16-33)11-13-39)36-29(35-27)46-23-9-8-19(15-21(23)31)47(43,44)30(2,3)20-6-5-7-22(25(20)32)40(41)42/h5-9,14-15,18H,10-13,16,33H2,1-4H3,(H2,34,35,36,37,38)
InChIKeyWMMDQFYXIPFVTR-UHFFFAOYSA-N
XLogP5.48
TPSA182.26 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.78
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(aminomethyl)piperidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 6-[4-(aminomethyl)piperidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 122625324) is 6-[4-(aminomethyl)piperidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-(aminomethyl)piperidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-(aminomethyl)piperidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]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)C(C)(C)c3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCC(CN)CC1.
What is the InChIKey of 6-[4-(aminomethyl)piperidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is WMMDQFYXIPFVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N8O5S2/c1-17-14-24(38-37-17)34-27-26(45-4)28(39-12-10-18(16-33)11-13-39)36-29(35-27)46-23-9-8-19(15-21(23)31)47(43,44)30(2,3)20-6-5-7-22(25(20)32)40(41)42/h5-9,14-15,18H,10-13,16,33H2,1-4H3,(H2,34,35,36,37,38).
What are the key properties of 6-[4-(aminomethyl)piperidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
6-[4-(aminomethyl)piperidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 688.78 g/mol, XLogP of 5.48, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(aminomethyl)piperidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 122625324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).