tert-butyl N-[1-methyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate

C23H29N7O2 — CID 135294624

IUPACtert-butyl N-[1-methyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCN1CCC(NC(=O)OC(C)(C)C)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc21
InChIInChI=1S/C23H29N7O2/c1-23(2,3)32-22(31)28-19-9-11-29(4)20-12-15(6-7-17(19)20)18-8-10-24-21(27-18)26-16-13-25-30(5)14-16/h6-8,10,12-14,19H,9,11H2,1-5H3,(H,28,31)(H,24,26,27)
InChIKeyXSTUVPPYECULHS-UHFFFAOYSA-N
MW435.53 g/mol
LogP4.03
Rot. Bonds4

About tert-butyl N-[1-methyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate

tert-butyl N-[1-methyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate (PubChem CID 135294624) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is tert-butyl N-[1-methyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-methyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
PubChem CID135294624
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC Nametert-butyl N-[1-methyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCN1CCC(NC(=O)OC(C)(C)C)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc21
InChIInChI=1S/C23H29N7O2/c1-23(2,3)32-22(31)28-19-9-11-29(4)20-12-15(6-7-17(19)20)18-8-10-24-21(27-18)26-16-13-25-30(5)14-16/h6-8,10,12-14,19H,9,11H2,1-5H3,(H,28,31)(H,24,26,27)
InChIKeyXSTUVPPYECULHS-UHFFFAOYSA-N
XLogP4.03
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate
CID 137445100
tert-butyl N-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]ethanone
CID 167604515
tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate
CID 118155926
N-[1-benzylsulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide
CID 175744170
tert-butyl N-[7-(2-chloropyrimidin-4-yl)-1-iodosulfanyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 144863370
2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
CID 150793941
1-tert-butyl-N-[(5R)-2-(2-methoxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
CID 135355883
tert-butyl N-chloro-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate
CID 118139517
tert-butyl (5S)-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 159346030
5-tert-butyl-N-[(5R)-2-(2-methoxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
CID 135355835
5-tert-butyl-N-[(6S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,3,4-oxadiazole-2-carboxamide
CID 135356034
5-tert-butyl-N-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
CID 135356104

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-methyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-methyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate (CID 135294624) is tert-butyl N-[1-methyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-methyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-methyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate is CN1CCC(NC(=O)OC(C)(C)C)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc21.
What is the InChIKey of tert-butyl N-[1-methyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The InChIKey is XSTUVPPYECULHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-23(2,3)32-22(31)28-19-9-11-29(4)20-12-15(6-7-17(19)20)18-8-10-24-21(27-18)26-16-13-25-30(5)14-16/h6-8,10,12-14,19H,9,11H2,1-5H3,(H,28,31)(H,24,26,27).
What are the key properties of tert-butyl N-[1-methyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?
tert-butyl N-[1-methyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate has a molecular weight of 435.53 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-methyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate is sourced from PubChem (CID 135294624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).