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

C23H38N6O3 — CID 90052588

IUPACtert-butyl N-[(2S)-1-[5-[2-(ethylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCCCNc1nc(NCC)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H38N6O3/c1-8-14-25-19-18(16-27-21(28-19)24-9-2)13-11-10-12-15-26-20(30)17(3)29(7)22(31)32-23(4,5)6/h16-17H,8-10,12,14-15H2,1-7H3,(H,26,30)(H2,24,25,27,28)/t17-/m0/s1
InChIKeyMAXWDMZMFGIYLX-KRWDZBQOSA-N
MW446.60 g/mol
LogP3.23
Rot. Bonds10

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

tert-butyl N-[(2S)-1-[5-[2-(ethylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 90052588) has the molecular formula C23H38N6O3 and a molecular weight of 446.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[5-[2-(ethylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[5-[2-(ethylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID90052588
Molecular FormulaC23H38N6O3
Molecular Weight446.60 g/mol
Exact Mass446.30
IUPAC Nametert-butyl N-[(2S)-1-[5-[2-(ethylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCCCNc1nc(NCC)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H38N6O3/c1-8-14-25-19-18(16-27-21(28-19)24-9-2)13-11-10-12-15-26-20(30)17(3)29(7)22(31)32-23(4,5)6/h16-17H,8-10,12,14-15H2,1-7H3,(H,26,30)(H2,24,25,27,28)/t17-/m0/s1
InChIKeyMAXWDMZMFGIYLX-KRWDZBQOSA-N
XLogP3.23
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.23
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[5-[2-(ethylamino)-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-(ethylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 90052588) is tert-butyl N-[(2S)-1-[5-[2-(ethylamino)-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-(ethylamino)-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-(ethylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate is CCCNc1nc(NCC)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-(ethylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is MAXWDMZMFGIYLX-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H38N6O3/c1-8-14-25-19-18(16-27-21(28-19)24-9-2)13-11-10-12-15-26-20(30)17(3)29(7)22(31)32-23(4,5)6/h16-17H,8-10,12,14-15H2,1-7H3,(H,26,30)(H2,24,25,27,28)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[5-[2-(ethylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[5-[2-(ethylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 446.60 g/mol, XLogP of 3.23, 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-(ethylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 90052588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).