tert-butyl N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]propyl]carbamate;ethene

C21H33N7O2 — CID 169170123

IUPACtert-butyl N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]propyl]carbamate;ethene
SMILESC=C.CN(CCCNC(=O)OC(C)(C)C)c1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C19H29N7O2.C2H4/c1-19(2,3)28-18(27)21-9-5-11-26(4)17-20-10-8-15(23-17)22-16-12-14(24-25-16)13-6-7-13;1-2/h8,10,12-13H,5-7,9,11H2,1-4H3,(H,21,27)(H2,20,22,23,24,25);1-2H2
InChIKeyAYQBHBKYEIODHV-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.97
Rot. Bonds8

About tert-butyl N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]propyl]carbamate;ethene

tert-butyl N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]propyl]carbamate;ethene (PubChem CID 169170123) has the molecular formula C21H33N7O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]propyl]carbamate;ethene.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]propyl]carbamate;ethene
PubChem CID169170123
Molecular FormulaC21H33N7O2
Molecular Weight415.54 g/mol
Exact Mass415.27
IUPAC Nametert-butyl N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]propyl]carbamate;ethene
SMILESC=C.CN(CCCNC(=O)OC(C)(C)C)c1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C19H29N7O2.C2H4/c1-19(2,3)28-18(27)21-9-5-11-26(4)17-20-10-8-15(23-17)22-16-12-14(24-25-16)13-6-7-13;1-2/h8,10,12-13H,5-7,9,11H2,1-4H3,(H,21,27)(H2,20,22,23,24,25);1-2H2
InChIKeyAYQBHBKYEIODHV-UHFFFAOYSA-N
XLogP3.97
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[(3S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-fluoropyrrolidin-3-yl]methyl]carbamate
CID 169170336
tert-butyl N-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate
CID 170132149
tert-butyl N-[4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methoxyethyl]amino]cyclohexyl]carbamate
CID 162490795
tert-butyl N-[1-[(3R)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethenyl]carbamate
CID 170133122
tert-butyl N-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]carbamate
CID 11569591
tert-butyl N-[3-[(5-fluoropyrimidin-2-yl)-methylamino]propyl]carbamate
CID 75482555
4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-(4-ethylcyclohexyl)-2-N-methylpyrimidine-2,4-diamine
CID 163497605
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-2-N-methylpyrimidine-2,4-diamine
CID 163422109
tert-butyl N-[2-[[4-(5-fluoro-3-pyridinyl)pyrimidin-2-yl]-methylamino]ethyl]carbamate
CID 114080800
tert-butyl 4-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-3-methylbutanoate
CID 169170015
tert-butyl N-[4-[(2-methylpyrimidin-4-yl)amino]butyl]carbamate
CID 143029344
tert-butyl N-[2-[(4,5-dimethylpyrimidin-2-yl)-methylamino]ethyl]carbamate
CID 103279331

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]propyl]carbamate;ethene?
The IUPAC name of tert-butyl N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]propyl]carbamate;ethene (CID 169170123) is tert-butyl N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]propyl]carbamate;ethene.
What is the SMILES notation for tert-butyl N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]propyl]carbamate;ethene?
The canonical SMILES for tert-butyl N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]propyl]carbamate;ethene is C=C.CN(CCCNC(=O)OC(C)(C)C)c1nccc(Nc2cc(C3CC3)[nH]n2)n1.
What is the InChIKey of tert-butyl N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]propyl]carbamate;ethene?
The InChIKey is AYQBHBKYEIODHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O2.C2H4/c1-19(2,3)28-18(27)21-9-5-11-26(4)17-20-10-8-15(23-17)22-16-12-14(24-25-16)13-6-7-13;1-2/h8,10,12-13H,5-7,9,11H2,1-4H3,(H,21,27)(H2,20,22,23,24,25);1-2H2.
What are the key properties of tert-butyl N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]propyl]carbamate;ethene?
tert-butyl N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]propyl]carbamate;ethene has a molecular weight of 415.54 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]propyl]carbamate;ethene is sourced from PubChem (CID 169170123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).