tert-butyl N-[3-[[(1R,2S,4R)-4-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl-methylamino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate

C32H41ClFN7O3S — CID 167461321

IUPACtert-butyl N-[3-[[(1R,2S,4R)-4-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl-methylamino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate
SMILESCN(CCCN(CCc1ccc(F)cc1)C(=O)OC(C)(C)C)C[C@H]1C[C@@H](n2cc(-c3nccs3)c3c(N)nc(Cl)nc32)C[C@@H]1O
InChIInChI=1S/C32H41ClFN7O3S/c1-32(2,3)44-31(43)40(14-10-20-6-8-22(34)9-7-20)13-5-12-39(4)18-21-16-23(17-25(21)42)41-19-24(29-36-11-15-45-29)26-27(35)37-30(33)38-28(26)41/h6-9,11,15,19,21,23,25,42H,5,10,12-14,16-18H2,1-4H3,(H2,35,37,38)/t21-,23-,25+/m1/s1
InChIKeyJAJAHBNMKALKOW-PFATUAPWSA-N
MW658.24 g/mol
LogP6.04
Rot. Bonds11

About tert-butyl N-[3-[[(1R,2S,4R)-4-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl-methylamino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate

tert-butyl N-[3-[[(1R,2S,4R)-4-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl-methylamino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate (PubChem CID 167461321) has the molecular formula C32H41ClFN7O3S and a molecular weight of 658.24 g/mol. Its IUPAC name is tert-butyl N-[3-[[(1R,2S,4R)-4-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl-methylamino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(1R,2S,4R)-4-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl-methylamino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate
PubChem CID167461321
Molecular FormulaC32H41ClFN7O3S
Molecular Weight658.24 g/mol
Exact Mass657.27
IUPAC Nametert-butyl N-[3-[[(1R,2S,4R)-4-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl-methylamino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate
SMILESCN(CCCN(CCc1ccc(F)cc1)C(=O)OC(C)(C)C)C[C@H]1C[C@@H](n2cc(-c3nccs3)c3c(N)nc(Cl)nc32)C[C@@H]1O
InChIInChI=1S/C32H41ClFN7O3S/c1-32(2,3)44-31(43)40(14-10-20-6-8-22(34)9-7-20)13-5-12-39(4)18-21-16-23(17-25(21)42)41-19-24(29-36-11-15-45-29)26-27(35)37-30(33)38-28(26)41/h6-9,11,15,19,21,23,25,42H,5,10,12-14,16-18H2,1-4H3,(H2,35,37,38)/t21-,23-,25+/m1/s1
InChIKeyJAJAHBNMKALKOW-PFATUAPWSA-N
XLogP6.04
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.24
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[3-[[(1R,2S,4R)-4-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl-methylamino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(1R,2S,4R)-4-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl-methylamino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(1R,2S,4R)-4-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl-methylamino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate (CID 167461321) is tert-butyl N-[3-[[(1R,2S,4R)-4-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl-methylamino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(1R,2S,4R)-4-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl-methylamino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(1R,2S,4R)-4-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl-methylamino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate is CN(CCCN(CCc1ccc(F)cc1)C(=O)OC(C)(C)C)C[C@H]1C[C@@H](n2cc(-c3nccs3)c3c(N)nc(Cl)nc32)C[C@@H]1O.
What is the InChIKey of tert-butyl N-[3-[[(1R,2S,4R)-4-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl-methylamino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate?
The InChIKey is JAJAHBNMKALKOW-PFATUAPWSA-N. The full InChI is InChI=1S/C32H41ClFN7O3S/c1-32(2,3)44-31(43)40(14-10-20-6-8-22(34)9-7-20)13-5-12-39(4)18-21-16-23(17-25(21)42)41-19-24(29-36-11-15-45-29)26-27(35)37-30(33)38-28(26)41/h6-9,11,15,19,21,23,25,42H,5,10,12-14,16-18H2,1-4H3,(H2,35,37,38)/t21-,23-,25+/m1/s1.
What are the key properties of tert-butyl N-[3-[[(1R,2S,4R)-4-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl-methylamino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate?
tert-butyl N-[3-[[(1R,2S,4R)-4-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl-methylamino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate has a molecular weight of 658.24 g/mol, XLogP of 6.04, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(1R,2S,4R)-4-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl-methylamino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 167461321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).