benzyl N-[2-[5-[(1R)-1-[[2-methyl-7-oxo-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]carbamate

C32H31N5O5S — CID 175455964

IUPACbenzyl N-[2-[5-[(1R)-1-[[2-methyl-7-oxo-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]carbamate
SMILESCc1nc(N[C@H](C)c2cc(-c3ccccc3NC(=O)OCc3ccccc3)cs2)c2cc(O[C@H]3CCOC3)c(=O)[nH]c2n1
InChIInChI=1S/C32H31N5O5S/c1-19(33-29-25-15-27(42-23-12-13-40-17-23)31(38)37-30(25)35-20(2)34-29)28-14-22(18-43-28)24-10-6-7-11-26(24)36-32(39)41-16-21-8-4-3-5-9-21/h3-11,14-15,18-19,23H,12-13,16-17H2,1-2H3,(H,36,39)(H2,33,34,35,37,38)/t19-,23+/m1/s1
InChIKeyJSHPNKROGNHULR-XXBNENTESA-N
MW597.70 g/mol
LogP6.44
Rot. Bonds9

About benzyl N-[2-[5-[(1R)-1-[[2-methyl-7-oxo-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]carbamate

benzyl N-[2-[5-[(1R)-1-[[2-methyl-7-oxo-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]carbamate (PubChem CID 175455964) has the molecular formula C32H31N5O5S and a molecular weight of 597.70 g/mol. Its IUPAC name is benzyl N-[2-[5-[(1R)-1-[[2-methyl-7-oxo-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[5-[(1R)-1-[[2-methyl-7-oxo-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]carbamate
PubChem CID175455964
Molecular FormulaC32H31N5O5S
Molecular Weight597.70 g/mol
Exact Mass597.20
IUPAC Namebenzyl N-[2-[5-[(1R)-1-[[2-methyl-7-oxo-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]carbamate
SMILESCc1nc(N[C@H](C)c2cc(-c3ccccc3NC(=O)OCc3ccccc3)cs2)c2cc(O[C@H]3CCOC3)c(=O)[nH]c2n1
InChIInChI=1S/C32H31N5O5S/c1-19(33-29-25-15-27(42-23-12-13-40-17-23)31(38)37-30(25)35-20(2)34-29)28-14-22(18-43-28)24-10-6-7-11-26(24)36-32(39)41-16-21-8-4-3-5-9-21/h3-11,14-15,18-19,23H,12-13,16-17H2,1-2H3,(H,36,39)(H2,33,34,35,37,38)/t19-,23+/m1/s1
InChIKeyJSHPNKROGNHULR-XXBNENTESA-N
XLogP6.44
TPSA127.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.70
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze benzyl N-[2-[5-[(1R)-1-[[2-methyl-7-oxo-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[5-[(1R)-1-[[2-methyl-7-oxo-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]carbamate?
The IUPAC name of benzyl N-[2-[5-[(1R)-1-[[2-methyl-7-oxo-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]carbamate (CID 175455964) is benzyl N-[2-[5-[(1R)-1-[[2-methyl-7-oxo-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[2-[5-[(1R)-1-[[2-methyl-7-oxo-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]carbamate?
The canonical SMILES for benzyl N-[2-[5-[(1R)-1-[[2-methyl-7-oxo-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]carbamate is Cc1nc(N[C@H](C)c2cc(-c3ccccc3NC(=O)OCc3ccccc3)cs2)c2cc(O[C@H]3CCOC3)c(=O)[nH]c2n1.
What is the InChIKey of benzyl N-[2-[5-[(1R)-1-[[2-methyl-7-oxo-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]carbamate?
The InChIKey is JSHPNKROGNHULR-XXBNENTESA-N. The full InChI is InChI=1S/C32H31N5O5S/c1-19(33-29-25-15-27(42-23-12-13-40-17-23)31(38)37-30(25)35-20(2)34-29)28-14-22(18-43-28)24-10-6-7-11-26(24)36-32(39)41-16-21-8-4-3-5-9-21/h3-11,14-15,18-19,23H,12-13,16-17H2,1-2H3,(H,36,39)(H2,33,34,35,37,38)/t19-,23+/m1/s1.
What are the key properties of benzyl N-[2-[5-[(1R)-1-[[2-methyl-7-oxo-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]carbamate?
benzyl N-[2-[5-[(1R)-1-[[2-methyl-7-oxo-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]carbamate has a molecular weight of 597.70 g/mol, XLogP of 6.44, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[5-[(1R)-1-[[2-methyl-7-oxo-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]carbamate is sourced from PubChem (CID 175455964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).