tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate

C25H37N7O3S — CID 90052342

IUPACtert-butyl N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCNc1nc(Nc2cc(C)ns2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H37N7O3S/c1-8-13-26-21-19(16-28-23(30-21)29-20-15-17(2)31-36-20)12-10-9-11-14-27-22(33)18(3)32(7)24(34)35-25(4,5)6/h15-16,18H,8-9,11,13-14H2,1-7H3,(H,27,33)(H2,26,28,29,30)/t18-/m0/s1
InChIKeyRCHQMQAMDXEUTB-SFHVURJKSA-N
MW515.68 g/mol
LogP4.31
Rot. Bonds10

About tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 90052342) has the molecular formula C25H37N7O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate
PubChem CID90052342
Molecular FormulaC25H37N7O3S
Molecular Weight515.68 g/mol
Exact Mass515.27
IUPAC Nametert-butyl N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCNc1nc(Nc2cc(C)ns2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H37N7O3S/c1-8-13-26-21-19(16-28-23(30-21)29-20-15-17(2)31-36-20)12-10-9-11-14-27-22(33)18(3)32(7)24(34)35-25(4,5)6/h15-16,18H,8-9,11,13-14H2,1-7H3,(H,27,33)(H2,26,28,29,30)/t18-/m0/s1
InChIKeyRCHQMQAMDXEUTB-SFHVURJKSA-N
XLogP4.31
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate (CID 90052342) is tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate is CCCNc1nc(Nc2cc(C)ns2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is RCHQMQAMDXEUTB-SFHVURJKSA-N. The full InChI is InChI=1S/C25H37N7O3S/c1-8-13-26-21-19(16-28-23(30-21)29-20-15-17(2)31-36-20)12-10-9-11-14-27-22(33)18(3)32(7)24(34)35-25(4,5)6/h15-16,18H,8-9,11,13-14H2,1-7H3,(H,27,33)(H2,26,28,29,30)/t18-/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 515.68 g/mol, XLogP of 4.31, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 90052342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).