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

C24H36N8O3S — CID 90053474

IUPACtert-butyl N-methyl-N-[(2S)-1-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCNc1nc(Nc2nnc(C)s2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H36N8O3S/c1-8-13-25-19-18(15-27-21(28-19)29-22-31-30-17(3)36-22)12-10-9-11-14-26-20(33)16(2)32(7)23(34)35-24(4,5)6/h15-16H,8-9,11,13-14H2,1-7H3,(H,26,33)(H2,25,27,28,29,31)/t16-/m0/s1
InChIKeyLECPAOQHKOEQJF-INIZCTEOSA-N
MW516.67 g/mol
LogP3.71
Rot. Bonds10

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

tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 90053474) has the molecular formula C24H36N8O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-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-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate
PubChem CID90053474
Molecular FormulaC24H36N8O3S
Molecular Weight516.67 g/mol
Exact Mass516.26
IUPAC Nametert-butyl N-methyl-N-[(2S)-1-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCNc1nc(Nc2nnc(C)s2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H36N8O3S/c1-8-13-25-19-18(15-27-21(28-19)29-22-31-30-17(3)36-22)12-10-9-11-14-26-20(33)16(2)32(7)23(34)35-24(4,5)6/h15-16H,8-9,11,13-14H2,1-7H3,(H,26,33)(H2,25,27,28,29,31)/t16-/m0/s1
InChIKeyLECPAOQHKOEQJF-INIZCTEOSA-N
XLogP3.71
TPSA134.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[(5-methyl-1,3,4-thiadiazol-2-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-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate (CID 90053474) is tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-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-[(5-methyl-1,3,4-thiadiazol-2-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-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate is CCCNc1nc(Nc2nnc(C)s2)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-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is LECPAOQHKOEQJF-INIZCTEOSA-N. The full InChI is InChI=1S/C24H36N8O3S/c1-8-13-25-19-18(15-27-21(28-19)29-22-31-30-17(3)36-22)12-10-9-11-14-26-20(33)16(2)32(7)23(34)35-24(4,5)6/h15-16H,8-9,11,13-14H2,1-7H3,(H,26,33)(H2,25,27,28,29,31)/t16-/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 516.67 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 90053474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).