N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]-2-(azetidin-1-yl)pyrimidine-5-carboxamide

C39H50N8O3S — CID 135142388

IUPACN-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]-2-(azetidin-1-yl)pyrimidine-5-carboxamide
SMILESCC[C@@H]1CN(Cc2cc(C(c3ccc(N(N)CC)c(N)c3C)C(C)(C)NC(=O)c3cnc(N4CCC4)nc3)ccc2C)S(=O)c2ccccc2O1
InChIInChI=1S/C39H50N8O3S/c1-7-30-24-46(51(49)34-13-10-9-12-33(34)50-30)23-28-20-27(15-14-25(28)3)35(31-16-17-32(47(41)8-2)36(40)26(31)4)39(5,6)44-37(48)29-21-42-38(43-22-29)45-18-11-19-45/h9-10,12-17,20-22,30,35H,7-8,11,18-19,23-24,40-41H2,1-6H3,(H,44,48)/t30-,35?,51?/m1/s1
InChIKeyGJVPXLQWJRQKDC-KCXLKNIPSA-N
MW710.95 g/mol
LogP5.62
Rot. Bonds11

About N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]-2-(azetidin-1-yl)pyrimidine-5-carboxamide

N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]-2-(azetidin-1-yl)pyrimidine-5-carboxamide (PubChem CID 135142388) has the molecular formula C39H50N8O3S and a molecular weight of 710.95 g/mol. Its IUPAC name is N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]-2-(azetidin-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]-2-(azetidin-1-yl)pyrimidine-5-carboxamide
PubChem CID135142388
Molecular FormulaC39H50N8O3S
Molecular Weight710.95 g/mol
Exact Mass710.37
IUPAC NameN-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]-2-(azetidin-1-yl)pyrimidine-5-carboxamide
SMILESCC[C@@H]1CN(Cc2cc(C(c3ccc(N(N)CC)c(N)c3C)C(C)(C)NC(=O)c3cnc(N4CCC4)nc3)ccc2C)S(=O)c2ccccc2O1
InChIInChI=1S/C39H50N8O3S/c1-7-30-24-46(51(49)34-13-10-9-12-33(34)50-30)23-28-20-27(15-14-25(28)3)35(31-16-17-32(47(41)8-2)36(40)26(31)4)39(5,6)44-37(48)29-21-42-38(43-22-29)45-18-11-19-45/h9-10,12-17,20-22,30,35H,7-8,11,18-19,23-24,40-41H2,1-6H3,(H,44,48)/t30-,35?,51?/m1/s1
InChIKeyGJVPXLQWJRQKDC-KCXLKNIPSA-N
XLogP5.62
TPSA142.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.95
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]-2-(azetidin-1-yl)pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]-2-(azetidin-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]-2-(azetidin-1-yl)pyrimidine-5-carboxamide (CID 135142388) is N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]-2-(azetidin-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]-2-(azetidin-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]-2-(azetidin-1-yl)pyrimidine-5-carboxamide is CC[C@@H]1CN(Cc2cc(C(c3ccc(N(N)CC)c(N)c3C)C(C)(C)NC(=O)c3cnc(N4CCC4)nc3)ccc2C)S(=O)c2ccccc2O1.
What is the InChIKey of N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]-2-(azetidin-1-yl)pyrimidine-5-carboxamide?
The InChIKey is GJVPXLQWJRQKDC-KCXLKNIPSA-N. The full InChI is InChI=1S/C39H50N8O3S/c1-7-30-24-46(51(49)34-13-10-9-12-33(34)50-30)23-28-20-27(15-14-25(28)3)35(31-16-17-32(47(41)8-2)36(40)26(31)4)39(5,6)44-37(48)29-21-42-38(43-22-29)45-18-11-19-45/h9-10,12-17,20-22,30,35H,7-8,11,18-19,23-24,40-41H2,1-6H3,(H,44,48)/t30-,35?,51?/m1/s1.
What are the key properties of N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]-2-(azetidin-1-yl)pyrimidine-5-carboxamide?
N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]-2-(azetidin-1-yl)pyrimidine-5-carboxamide has a molecular weight of 710.95 g/mol, XLogP of 5.62, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]-2-(azetidin-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 135142388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).