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

C20H30ClN5O3 — CID 90052758

IUPACtert-butyl N-[(2S)-1-[5-[2-chloro-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCNc1nc(Cl)ncc1C#CCCCNC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H30ClN5O3/c1-6-11-22-16-15(13-24-18(21)26-16)10-8-7-9-12-23-17(27)14(2)25-19(28)29-20(3,4)5/h13-14H,6-7,9,11-12H2,1-5H3,(H,23,27)(H,25,28)(H,22,24,26)/t14-/m0/s1
InChIKeyMWRZRMSDHCKTOD-AWEZNQCLSA-N
MW423.95 g/mol
LogP3.11
Rot. Bonds8

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

tert-butyl N-[(2S)-1-[5-[2-chloro-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 90052758) has the molecular formula C20H30ClN5O3 and a molecular weight of 423.95 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[5-[2-chloro-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[5-[2-chloro-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate
PubChem CID90052758
Molecular FormulaC20H30ClN5O3
Molecular Weight423.95 g/mol
Exact Mass423.20
IUPAC Nametert-butyl N-[(2S)-1-[5-[2-chloro-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCNc1nc(Cl)ncc1C#CCCCNC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H30ClN5O3/c1-6-11-22-16-15(13-24-18(21)26-16)10-8-7-9-12-23-17(27)14(2)25-19(28)29-20(3,4)5/h13-14H,6-7,9,11-12H2,1-5H3,(H,23,27)(H,25,28)(H,22,24,26)/t14-/m0/s1
InChIKeyMWRZRMSDHCKTOD-AWEZNQCLSA-N
XLogP3.11
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(2S)-1-[5-[2-(cyclopropylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 90052577
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-[1-(butylamino)-1-oxopropan-2-yl]carbamate
CID 10824212
tert-butyl N-[3-[2-chloro-4-[[1-(hydroxymethyl)cyclohexyl]amino]pyrimidin-5-yl]prop-2-ynyl]carbamate
CID 162360184
tert-butyl N-[(2S)-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate
CID 87458449
tert-butyl N-butyl-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]carbamate
CID 90053092
tert-butyl N-[(2S)-1-[3-[4-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propylamino]butylamino]propylamino]-1-oxopropan-2-yl]carbamate
CID 11006083
tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate
CID 88992170
tert-butyl N-[(2S)-5-(2-amino-4-chloropyrimidin-5-yl)pent-4-yn-2-yl]carbamate
CID 178023696
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid
CID 59775131
ethyl 5-[[5-[5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate
CID 90053159

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[5-[2-chloro-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[5-[2-chloro-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate (CID 90052758) is tert-butyl N-[(2S)-1-[5-[2-chloro-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[5-[2-chloro-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[5-[2-chloro-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate is CCCNc1nc(Cl)ncc1C#CCCCNC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[5-[2-chloro-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is MWRZRMSDHCKTOD-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H30ClN5O3/c1-6-11-22-16-15(13-24-18(21)26-16)10-8-7-9-12-23-17(27)14(2)25-19(28)29-20(3,4)5/h13-14H,6-7,9,11-12H2,1-5H3,(H,23,27)(H,25,28)(H,22,24,26)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[5-[2-chloro-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[5-[2-chloro-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 423.95 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[5-[2-chloro-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 90052758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).