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

C28H27N6O4S- — CID 174595522

IUPAC[4-[[4-(aminomethyl)-3-[[4-[5-(cyclopropylmethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate
SMILESNCc1ccc(NC(=O)c2ccc(CS(=O)[O-])cc2)cc1Nc1nccc(-c2cncc(OCC3CC3)c2)n1
InChIInChI=1S/C28H28N6O4S/c29-13-21-7-8-23(32-27(35)20-5-3-19(4-6-20)17-39(36)37)12-26(21)34-28-31-10-9-25(33-28)22-11-24(15-30-14-22)38-16-18-1-2-18/h3-12,14-15,18H,1-2,13,16-17,29H2,(H,32,35)(H,36,37)(H,31,33,34)/p-1
InChIKeyUTJRFKJUVVSSBE-UHFFFAOYSA-M
MW543.63 g/mol
LogP4.16
Rot. Bonds11

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

[4-[[4-(aminomethyl)-3-[[4-[5-(cyclopropylmethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate (PubChem CID 174595522) has the molecular formula C28H27N6O4S- and a molecular weight of 543.63 g/mol. Its IUPAC name is [4-[[4-(aminomethyl)-3-[[4-[5-(cyclopropylmethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[[4-(aminomethyl)-3-[[4-[5-(cyclopropylmethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate
PubChem CID174595522
Molecular FormulaC28H27N6O4S-
Molecular Weight543.63 g/mol
Exact Mass543.18
IUPAC Name[4-[[4-(aminomethyl)-3-[[4-[5-(cyclopropylmethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate
SMILESNCc1ccc(NC(=O)c2ccc(CS(=O)[O-])cc2)cc1Nc1nccc(-c2cncc(OCC3CC3)c2)n1
InChIInChI=1S/C28H28N6O4S/c29-13-21-7-8-23(32-27(35)20-5-3-19(4-6-20)17-39(36)37)12-26(21)34-28-31-10-9-25(33-28)22-11-24(15-30-14-22)38-16-18-1-2-18/h3-12,14-15,18H,1-2,13,16-17,29H2,(H,32,35)(H,36,37)(H,31,33,34)/p-1
InChIKeyUTJRFKJUVVSSBE-UHFFFAOYSA-M
XLogP4.16
TPSA155.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 54.16
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-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate
CID 174595340
[4-[[4-methyl-3-[[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinic acid
CID 174610525
4-(aminomethyl)-N-[4-(cyclopropylmethoxy)phenyl]benzamide
CID 119325256
4-(butoxymethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 174720789
N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-pentylbenzamide
CID 11597628
ethyl 4-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 155688953
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 56849183
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;phenyl acetate
CID 68906377
4-(cyclopropylmethoxy)-N-[6-(hydroxymethyl)naphthalen-2-yl]benzamide
CID 58111737
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
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-[(1-methylpyrrolidin-3-yl)amino]benzamide
CID 11202429

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(aminomethyl)-3-[[4-[5-(cyclopropylmethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate?
The IUPAC name of [4-[[4-(aminomethyl)-3-[[4-[5-(cyclopropylmethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate (CID 174595522) is [4-[[4-(aminomethyl)-3-[[4-[5-(cyclopropylmethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[[4-(aminomethyl)-3-[[4-[5-(cyclopropylmethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate?
The canonical SMILES for [4-[[4-(aminomethyl)-3-[[4-[5-(cyclopropylmethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate is NCc1ccc(NC(=O)c2ccc(CS(=O)[O-])cc2)cc1Nc1nccc(-c2cncc(OCC3CC3)c2)n1.
What is the InChIKey of [4-[[4-(aminomethyl)-3-[[4-[5-(cyclopropylmethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate?
The InChIKey is UTJRFKJUVVSSBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H28N6O4S/c29-13-21-7-8-23(32-27(35)20-5-3-19(4-6-20)17-39(36)37)12-26(21)34-28-31-10-9-25(33-28)22-11-24(15-30-14-22)38-16-18-1-2-18/h3-12,14-15,18H,1-2,13,16-17,29H2,(H,32,35)(H,36,37)(H,31,33,34)/p-1.
What are the key properties of [4-[[4-(aminomethyl)-3-[[4-[5-(cyclopropylmethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate?
[4-[[4-(aminomethyl)-3-[[4-[5-(cyclopropylmethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate has a molecular weight of 543.63 g/mol, XLogP of 4.16, 11 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-(cyclopropylmethoxy)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]carbamoyl]phenyl]methanesulfinate is sourced from PubChem (CID 174595522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).