methyl N-[2-[(1R,2R,3S)-2,3-dihydroxy-4-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-yl]carbamate

C26H37N7O5S — CID 122532254

IUPACmethyl N-[2-[(1R,2R,3S)-2,3-dihydroxy-4-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-yl]carbamate
SMILESCOC[C@@H](C)Nc1nc(C)c(-c2nc3c(C)nccc3s2)c(NC2C[C@H](C(C)(C)NC(=O)OC)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C26H37N7O5S/c1-12(11-37-6)28-24-29-13(2)18(23-31-19-14(3)27-9-8-17(19)39-23)22(32-24)30-16-10-15(20(34)21(16)35)26(4,5)33-25(36)38-7/h8-9,12,15-16,20-21,34-35H,10-11H2,1-7H3,(H,33,36)(H2,28,29,30,32)/t12-,15+,16?,20-,21+/m1/s1
InChIKeyCVGICBLUKPHCKG-OBXOEDAJSA-N
MW559.69 g/mol
LogP2.87
Rot. Bonds9

About methyl N-[2-[(1R,2R,3S)-2,3-dihydroxy-4-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-yl]carbamate

methyl N-[2-[(1R,2R,3S)-2,3-dihydroxy-4-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-yl]carbamate (PubChem CID 122532254) has the molecular formula C26H37N7O5S and a molecular weight of 559.69 g/mol. Its IUPAC name is methyl N-[2-[(1R,2R,3S)-2,3-dihydroxy-4-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(1R,2R,3S)-2,3-dihydroxy-4-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-yl]carbamate
PubChem CID122532254
Molecular FormulaC26H37N7O5S
Molecular Weight559.69 g/mol
Exact Mass559.26
IUPAC Namemethyl N-[2-[(1R,2R,3S)-2,3-dihydroxy-4-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-yl]carbamate
SMILESCOC[C@@H](C)Nc1nc(C)c(-c2nc3c(C)nccc3s2)c(NC2C[C@H](C(C)(C)NC(=O)OC)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C26H37N7O5S/c1-12(11-37-6)28-24-29-13(2)18(23-31-19-14(3)27-9-8-17(19)39-23)22(32-24)30-16-10-15(20(34)21(16)35)26(4,5)33-25(36)38-7/h8-9,12,15-16,20-21,34-35H,10-11H2,1-7H3,(H,33,36)(H2,28,29,30,32)/t12-,15+,16?,20-,21+/m1/s1
InChIKeyCVGICBLUKPHCKG-OBXOEDAJSA-N
XLogP2.87
TPSA163.64 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.69
LogP ≤ 52.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze methyl N-[2-[(1R,2R,3S)-2,3-dihydroxy-4-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(1R,2R,3S)-2,3-dihydroxy-4-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-yl]carbamate?
The IUPAC name of methyl N-[2-[(1R,2R,3S)-2,3-dihydroxy-4-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-yl]carbamate (CID 122532254) is methyl N-[2-[(1R,2R,3S)-2,3-dihydroxy-4-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[2-[(1R,2R,3S)-2,3-dihydroxy-4-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[2-[(1R,2R,3S)-2,3-dihydroxy-4-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-yl]carbamate is COC[C@@H](C)Nc1nc(C)c(-c2nc3c(C)nccc3s2)c(NC2C[C@H](C(C)(C)NC(=O)OC)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of methyl N-[2-[(1R,2R,3S)-2,3-dihydroxy-4-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-yl]carbamate?
The InChIKey is CVGICBLUKPHCKG-OBXOEDAJSA-N. The full InChI is InChI=1S/C26H37N7O5S/c1-12(11-37-6)28-24-29-13(2)18(23-31-19-14(3)27-9-8-17(19)39-23)22(32-24)30-16-10-15(20(34)21(16)35)26(4,5)33-25(36)38-7/h8-9,12,15-16,20-21,34-35H,10-11H2,1-7H3,(H,33,36)(H2,28,29,30,32)/t12-,15+,16?,20-,21+/m1/s1.
What are the key properties of methyl N-[2-[(1R,2R,3S)-2,3-dihydroxy-4-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-yl]carbamate?
methyl N-[2-[(1R,2R,3S)-2,3-dihydroxy-4-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-yl]carbamate has a molecular weight of 559.69 g/mol, XLogP of 2.87, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(1R,2R,3S)-2,3-dihydroxy-4-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-yl]carbamate is sourced from PubChem (CID 122532254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).