tert-butyl N-[4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methoxyethyl]amino]cyclohexyl]carbamate

C24H37N7O3 — CID 162490795

IUPACtert-butyl N-[4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methoxyethyl]amino]cyclohexyl]carbamate
SMILESCOCC(NC1CCC(NC(=O)OC(C)(C)C)CC1)c1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C24H37N7O3/c1-24(2,3)34-23(32)27-17-9-7-16(8-10-17)26-19(14-33-4)22-25-12-11-20(29-22)28-21-13-18(30-31-21)15-5-6-15/h11-13,15-17,19,26H,5-10,14H2,1-4H3,(H,27,32)(H2,25,28,29,30,31)
InChIKeyZNVQIEXBRUZJKX-UHFFFAOYSA-N
MW471.61 g/mol
LogP3.93
Rot. Bonds9

About tert-butyl N-[4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methoxyethyl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methoxyethyl]amino]cyclohexyl]carbamate (PubChem CID 162490795) has the molecular formula C24H37N7O3 and a molecular weight of 471.61 g/mol. Its IUPAC name is tert-butyl N-[4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methoxyethyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methoxyethyl]amino]cyclohexyl]carbamate
PubChem CID162490795
Molecular FormulaC24H37N7O3
Molecular Weight471.61 g/mol
Exact Mass471.30
IUPAC Nametert-butyl N-[4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methoxyethyl]amino]cyclohexyl]carbamate
SMILESCOCC(NC1CCC(NC(=O)OC(C)(C)C)CC1)c1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C24H37N7O3/c1-24(2,3)34-23(32)27-17-9-7-16(8-10-17)26-19(14-33-4)22-25-12-11-20(29-22)28-21-13-18(30-31-21)15-5-6-15/h11-13,15-17,19,26H,5-10,14H2,1-4H3,(H,27,32)(H2,25,28,29,30,31)
InChIKeyZNVQIEXBRUZJKX-UHFFFAOYSA-N
XLogP3.93
TPSA126.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]propyl]carbamate;ethene
CID 169170123
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(2-methoxyethyl)urea
CID 162490781
benzyl N-[5-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-pyrazol-3-yl]carbamate
CID 176998560
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-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate
CID 170132149
tert-butyl 4-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-3-methylbutanoate
CID 169170015
phenyl N-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 154687395
methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylate
CID 165002851
N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 169002608
tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(prop-2-ynylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167154891
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methoxyethyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methoxyethyl]amino]cyclohexyl]carbamate (CID 162490795) is tert-butyl N-[4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methoxyethyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methoxyethyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methoxyethyl]amino]cyclohexyl]carbamate is COCC(NC1CCC(NC(=O)OC(C)(C)C)CC1)c1nccc(Nc2cc(C3CC3)[nH]n2)n1.
What is the InChIKey of tert-butyl N-[4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methoxyethyl]amino]cyclohexyl]carbamate?
The InChIKey is ZNVQIEXBRUZJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N7O3/c1-24(2,3)34-23(32)27-17-9-7-16(8-10-17)26-19(14-33-4)22-25-12-11-20(29-22)28-21-13-18(30-31-21)15-5-6-15/h11-13,15-17,19,26H,5-10,14H2,1-4H3,(H,27,32)(H2,25,28,29,30,31).
What are the key properties of tert-butyl N-[4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methoxyethyl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methoxyethyl]amino]cyclohexyl]carbamate has a molecular weight of 471.61 g/mol, XLogP of 3.93, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methoxyethyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 162490795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).