tert-butyl N-[(2S)-1-[5-[2-(cyclopropylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate

C24H38N6O3 — CID 90052577

IUPACtert-butyl N-[(2S)-1-[5-[2-(cyclopropylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCCCNc1nc(NC2CC2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H38N6O3/c1-7-14-25-20-18(16-27-22(29-20)28-19-12-13-19)11-9-8-10-15-26-21(31)17(2)30(6)23(32)33-24(3,4)5/h16-17,19H,7-8,10,12-15H2,1-6H3,(H,26,31)(H2,25,27,28,29)/t17-/m0/s1
InChIKeyHMGDENYOPBVDJG-KRWDZBQOSA-N
MW458.61 g/mol
LogP3.38
Rot. Bonds10

About tert-butyl N-[(2S)-1-[5-[2-(cyclopropylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[5-[2-(cyclopropylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 90052577) has the molecular formula C24H38N6O3 and a molecular weight of 458.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[5-[2-(cyclopropylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[5-[2-(cyclopropylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID90052577
Molecular FormulaC24H38N6O3
Molecular Weight458.61 g/mol
Exact Mass458.30
IUPAC Nametert-butyl N-[(2S)-1-[5-[2-(cyclopropylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCCCNc1nc(NC2CC2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H38N6O3/c1-7-14-25-20-18(16-27-22(29-20)28-19-12-13-19)11-9-8-10-15-26-21(31)17(2)30(6)23(32)33-24(3,4)5/h16-17,19H,7-8,10,12-15H2,1-6H3,(H,26,31)(H2,25,27,28,29)/t17-/m0/s1
InChIKeyHMGDENYOPBVDJG-KRWDZBQOSA-N
XLogP3.38
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-[5-[2-(ethylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 90052588
tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate
CID 90052764
tert-butyl N-[(2S)-1-[5-[4-(cyclopropylamino)-2-[(1-methylindazol-6-yl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 90052866
tert-butyl N-[(2S)-1-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 90052732
tert-butyl N-[(2S)-1-[5-[4-[cyclopropyl(propyl)amino]-2-[(2-fluoro-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 90053455
tert-butyl N-[(2S)-1-[5-[2-chloro-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate
CID 90052758
(E)-N-[(2S)-1-[5-[2-(cyclopropylamino)-4-[(6-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 90053222
tert-butyl N-[(2S)-1-[[5-[2-[(5-fluoro-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]-3,3-dimethylpent-4-ynyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 90053465
4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-[3-(trifluoromethoxy)anilino]pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide
CID 123206520
(2S)-N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]-methylamino]propanamide
CID 122500035
tert-butyl N-butyl-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]carbamate
CID 90053092
(E)-4-(dimethylamino)-N-[(2S)-1-[5-[4-(4-methoxyanilino)-2-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide
CID 90053178

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[5-[2-(cyclopropylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[5-[2-(cyclopropylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 90052577) is tert-butyl N-[(2S)-1-[5-[2-(cyclopropylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[5-[2-(cyclopropylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[5-[2-(cyclopropylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate is CCCNc1nc(NC2CC2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[5-[2-(cyclopropylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is HMGDENYOPBVDJG-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H38N6O3/c1-7-14-25-20-18(16-27-22(29-20)28-19-12-13-19)11-9-8-10-15-26-21(31)17(2)30(6)23(32)33-24(3,4)5/h16-17,19H,7-8,10,12-15H2,1-6H3,(H,26,31)(H2,25,27,28,29)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[5-[2-(cyclopropylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[5-[2-(cyclopropylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 458.61 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[5-[2-(cyclopropylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 90052577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).