tert-butyl N-[4-[[8-(difluoromethyl)-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methyl-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate

C32H36F3N7O4S — CID 154686951

IUPACtert-butyl N-[4-[[8-(difluoromethyl)-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methyl-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCc1nc(NS(=O)(=O)Cc2ccc(F)cc2)ccc1-c1cc(C(F)F)c2nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)ncc2n1
InChIInChI=1S/C32H36F3N7O4S/c1-18-23(13-14-27(37-18)42-47(44,45)17-19-5-7-20(33)8-6-19)25-15-24(29(34)35)28-26(40-25)16-36-30(41-28)38-21-9-11-22(12-10-21)39-31(43)46-32(2,3)4/h5-8,13-16,21-22,29H,9-12,17H2,1-4H3,(H,37,42)(H,39,43)(H,36,38,41)
InChIKeyXIGPVBQBCISEOZ-UHFFFAOYSA-N
MW671.75 g/mol
LogP6.66
Rot. Bonds9

About tert-butyl N-[4-[[8-(difluoromethyl)-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methyl-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[8-(difluoromethyl)-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methyl-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 154686951) has the molecular formula C32H36F3N7O4S and a molecular weight of 671.75 g/mol. Its IUPAC name is tert-butyl N-[4-[[8-(difluoromethyl)-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methyl-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[8-(difluoromethyl)-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methyl-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID154686951
Molecular FormulaC32H36F3N7O4S
Molecular Weight671.75 g/mol
Exact Mass671.25
IUPAC Nametert-butyl N-[4-[[8-(difluoromethyl)-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methyl-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCc1nc(NS(=O)(=O)Cc2ccc(F)cc2)ccc1-c1cc(C(F)F)c2nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)ncc2n1
InChIInChI=1S/C32H36F3N7O4S/c1-18-23(13-14-27(37-18)42-47(44,45)17-19-5-7-20(33)8-6-19)25-15-24(29(34)35)28-26(40-25)16-36-30(41-28)38-21-9-11-22(12-10-21)39-31(43)46-32(2,3)4/h5-8,13-16,21-22,29H,9-12,17H2,1-4H3,(H,37,42)(H,39,43)(H,36,38,41)
InChIKeyXIGPVBQBCISEOZ-UHFFFAOYSA-N
XLogP6.66
TPSA148.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.75
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[4-[[8-(difluoromethyl)-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methyl-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[8-(difluoromethyl)-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methyl-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[8-(difluoromethyl)-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methyl-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 154686951) is tert-butyl N-[4-[[8-(difluoromethyl)-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methyl-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[8-(difluoromethyl)-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methyl-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[8-(difluoromethyl)-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methyl-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate is Cc1nc(NS(=O)(=O)Cc2ccc(F)cc2)ccc1-c1cc(C(F)F)c2nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)ncc2n1.
What is the InChIKey of tert-butyl N-[4-[[8-(difluoromethyl)-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methyl-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is XIGPVBQBCISEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N7O4S/c1-18-23(13-14-27(37-18)42-47(44,45)17-19-5-7-20(33)8-6-19)25-15-24(29(34)35)28-26(40-25)16-36-30(41-28)38-21-9-11-22(12-10-21)39-31(43)46-32(2,3)4/h5-8,13-16,21-22,29H,9-12,17H2,1-4H3,(H,37,42)(H,39,43)(H,36,38,41).
What are the key properties of tert-butyl N-[4-[[8-(difluoromethyl)-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methyl-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[8-(difluoromethyl)-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methyl-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 671.75 g/mol, XLogP of 6.66, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[8-(difluoromethyl)-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methyl-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 154686951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).