tert-butyl N-[4-[1-(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethylamino]-2-[[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropanecarbonyl]amino]phenyl]sulfonylcarbamate

C32H37N7O5S — CID 165134569

IUPACtert-butyl N-[4-[1-(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethylamino]-2-[[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropanecarbonyl]amino]phenyl]sulfonylcarbamate
SMILESCc1ccnc([C@H]2C[C@@H]2C(=O)Nc2cc(NC(C)c3cn4cc(C5CC5)ccc4n3)ccc2S(=O)(=O)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C32H37N7O5S/c1-18-12-13-33-29(34-18)23-15-24(23)30(40)37-25-14-22(9-10-27(25)45(42,43)38-31(41)44-32(3,4)5)35-19(2)26-17-39-16-21(20-6-7-20)8-11-28(39)36-26/h8-14,16-17,19-20,23-24,35H,6-7,15H2,1-5H3,(H,37,40)(H,38,41)/t19?,23-,24-/m0/s1
InChIKeyUMAIQWMJIOBKMN-SXZQLXHWSA-N
MW631.76 g/mol
LogP5.44
Rot. Bonds9

About tert-butyl N-[4-[1-(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethylamino]-2-[[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropanecarbonyl]amino]phenyl]sulfonylcarbamate

tert-butyl N-[4-[1-(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethylamino]-2-[[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropanecarbonyl]amino]phenyl]sulfonylcarbamate (PubChem CID 165134569) has the molecular formula C32H37N7O5S and a molecular weight of 631.76 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethylamino]-2-[[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropanecarbonyl]amino]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethylamino]-2-[[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropanecarbonyl]amino]phenyl]sulfonylcarbamate
PubChem CID165134569
Molecular FormulaC32H37N7O5S
Molecular Weight631.76 g/mol
Exact Mass631.26
IUPAC Nametert-butyl N-[4-[1-(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethylamino]-2-[[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropanecarbonyl]amino]phenyl]sulfonylcarbamate
SMILESCc1ccnc([C@H]2C[C@@H]2C(=O)Nc2cc(NC(C)c3cn4cc(C5CC5)ccc4n3)ccc2S(=O)(=O)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C32H37N7O5S/c1-18-12-13-33-29(34-18)23-15-24(23)30(40)37-25-14-22(9-10-27(25)45(42,43)38-31(41)44-32(3,4)5)35-19(2)26-17-39-16-21(20-6-7-20)8-11-28(39)36-26/h8-14,16-17,19-20,23-24,35H,6-7,15H2,1-5H3,(H,37,40)(H,38,41)/t19?,23-,24-/m0/s1
InChIKeyUMAIQWMJIOBKMN-SXZQLXHWSA-N
XLogP5.44
TPSA156.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[4-[1-(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethylamino]-2-[[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropanecarbonyl]amino]phenyl]sulfonylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethylamino]-2-[[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropanecarbonyl]amino]phenyl]sulfonylcarbamate?
The IUPAC name of tert-butyl N-[4-[1-(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethylamino]-2-[[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropanecarbonyl]amino]phenyl]sulfonylcarbamate (CID 165134569) is tert-butyl N-[4-[1-(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethylamino]-2-[[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropanecarbonyl]amino]phenyl]sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethylamino]-2-[[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropanecarbonyl]amino]phenyl]sulfonylcarbamate?
The canonical SMILES for tert-butyl N-[4-[1-(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethylamino]-2-[[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropanecarbonyl]amino]phenyl]sulfonylcarbamate is Cc1ccnc([C@H]2C[C@@H]2C(=O)Nc2cc(NC(C)c3cn4cc(C5CC5)ccc4n3)ccc2S(=O)(=O)NC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[4-[1-(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethylamino]-2-[[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropanecarbonyl]amino]phenyl]sulfonylcarbamate?
The InChIKey is UMAIQWMJIOBKMN-SXZQLXHWSA-N. The full InChI is InChI=1S/C32H37N7O5S/c1-18-12-13-33-29(34-18)23-15-24(23)30(40)37-25-14-22(9-10-27(25)45(42,43)38-31(41)44-32(3,4)5)35-19(2)26-17-39-16-21(20-6-7-20)8-11-28(39)36-26/h8-14,16-17,19-20,23-24,35H,6-7,15H2,1-5H3,(H,37,40)(H,38,41)/t19?,23-,24-/m0/s1.
What are the key properties of tert-butyl N-[4-[1-(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethylamino]-2-[[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropanecarbonyl]amino]phenyl]sulfonylcarbamate?
tert-butyl N-[4-[1-(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethylamino]-2-[[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropanecarbonyl]amino]phenyl]sulfonylcarbamate has a molecular weight of 631.76 g/mol, XLogP of 5.44, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)ethylamino]-2-[[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropanecarbonyl]amino]phenyl]sulfonylcarbamate is sourced from PubChem (CID 165134569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).