[4-[[4-(aminomethyl)-3-[[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate

C25H21F2N6O4S- — CID 174595340

IUPAC[4-[[4-(aminomethyl)-3-[[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate
SMILESNCc1ccc(NC(=O)c2ccc(CS(=O)[O-])cc2)cc1Nc1nccc(-c2cncc(OC(F)F)c2)n1
InChIInChI=1S/C25H22F2N6O4S/c26-24(27)37-20-9-18(12-29-13-20)21-7-8-30-25(32-21)33-22-10-19(6-5-17(22)11-28)31-23(34)16-3-1-15(2-4-16)14-38(35)36/h1-10,12-13,24H,11,14,28H2,(H,31,34)(H,35,36)(H,30,32,33)/p-1
InChIKeyKOGNYRMJPNNLOB-UHFFFAOYSA-M
MW539.54 g/mol
LogP3.97
Rot. Bonds10

About [4-[[4-(aminomethyl)-3-[[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate

[4-[[4-(aminomethyl)-3-[[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate (PubChem CID 174595340) has the molecular formula C25H21F2N6O4S- and a molecular weight of 539.54 g/mol. Its IUPAC name is [4-[[4-(aminomethyl)-3-[[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[[4-(aminomethyl)-3-[[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate
PubChem CID174595340
Molecular FormulaC25H21F2N6O4S-
Molecular Weight539.54 g/mol
Exact Mass539.13
IUPAC Name[4-[[4-(aminomethyl)-3-[[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate
SMILESNCc1ccc(NC(=O)c2ccc(CS(=O)[O-])cc2)cc1Nc1nccc(-c2cncc(OC(F)F)c2)n1
InChIInChI=1S/C25H22F2N6O4S/c26-24(27)37-20-9-18(12-29-13-20)21-7-8-30-25(32-21)33-22-10-19(6-5-17(22)11-28)31-23(34)16-3-1-15(2-4-16)14-38(35)36/h1-10,12-13,24H,11,14,28H2,(H,31,34)(H,35,36)(H,30,32,33)/p-1
InChIKeyKOGNYRMJPNNLOB-UHFFFAOYSA-M
XLogP3.97
TPSA155.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.54
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-(aminomethyl)-3-[[4-[5-(cyclopropylmethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate
CID 174595522
[4-[[4-methyl-3-[[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinic acid
CID 174610525
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 10298544
N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-pentylbenzamide
CID 11597628
4-(butoxymethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 174720789
4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190731
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]methyl]benzamide
CID 44816728
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 56849183
3-fluoro-N-[4-fluoro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 67477594
4-(diethoxyphosphorylmethoxy)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 143223118
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;phenyl acetate
CID 68906377
4-[(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)phenyl]benzamide
CID 44816547

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(aminomethyl)-3-[[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate?
The IUPAC name of [4-[[4-(aminomethyl)-3-[[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate (CID 174595340) is [4-[[4-(aminomethyl)-3-[[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[[4-(aminomethyl)-3-[[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate?
The canonical SMILES for [4-[[4-(aminomethyl)-3-[[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate is NCc1ccc(NC(=O)c2ccc(CS(=O)[O-])cc2)cc1Nc1nccc(-c2cncc(OC(F)F)c2)n1.
What is the InChIKey of [4-[[4-(aminomethyl)-3-[[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate?
The InChIKey is KOGNYRMJPNNLOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22F2N6O4S/c26-24(27)37-20-9-18(12-29-13-20)21-7-8-30-25(32-21)33-22-10-19(6-5-17(22)11-28)31-23(34)16-3-1-15(2-4-16)14-38(35)36/h1-10,12-13,24H,11,14,28H2,(H,31,34)(H,35,36)(H,30,32,33)/p-1.
What are the key properties of [4-[[4-(aminomethyl)-3-[[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate?
[4-[[4-(aminomethyl)-3-[[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate has a molecular weight of 539.54 g/mol, XLogP of 3.97, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(aminomethyl)-3-[[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate is sourced from PubChem (CID 174595340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).