[(6R)-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone

C28H37N7O2 — CID 163200249

IUPAC[(6R)-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
SMILESC[C@@H]1Cc2cnc(Nc3cnn(CC(C)(C)O)c3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1
InChIInChI=1S/C28H37N7O2/c1-19-12-21-13-29-27(31-22-14-30-34(15-22)18-28(2,3)37)32-25(21)17-35(19)26(36)23-10-11-33(4)16-24(23)20-8-6-5-7-9-20/h5-9,13-15,19,23-24,37H,10-12,16-18H2,1-4H3,(H,29,31,32)/t19-,23+,24-/m1/s1
InChIKeyARXWXXQZCCPULL-VEXUSMLFSA-N
MW503.65 g/mol
LogP3.20
Rot. Bonds6

About [(6R)-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone

[(6R)-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone (PubChem CID 163200249) has the molecular formula C28H37N7O2 and a molecular weight of 503.65 g/mol. Its IUPAC name is [(6R)-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[(6R)-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
PubChem CID163200249
Molecular FormulaC28H37N7O2
Molecular Weight503.65 g/mol
Exact Mass503.30
IUPAC Name[(6R)-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
SMILESC[C@@H]1Cc2cnc(Nc3cnn(CC(C)(C)O)c3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1
InChIInChI=1S/C28H37N7O2/c1-19-12-21-13-29-27(31-22-14-30-34(15-22)18-28(2,3)37)32-25(21)17-35(19)26(36)23-10-11-33(4)16-24(23)20-8-6-5-7-9-20/h5-9,13-15,19,23-24,37H,10-12,16-18H2,1-4H3,(H,29,31,32)/t19-,23+,24-/m1/s1
InChIKeyARXWXXQZCCPULL-VEXUSMLFSA-N
XLogP3.20
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(6R)-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

1-[[4-[2-[[1-(2-Hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
CID 118139347
Vustanaciclib
CID 155282305
(E)-1-(4-methylphenyl)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-ene-1,4-dione
CID 162669042
4-(2,2-Dimethylpropyl)-1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-one
CID 168278348
4-(2,2-Dimethylpropyl)-1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]piperazin-2-one
CID 168278376
1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide
CID 46231352
9-(4,6-Dimethylpyrimidin-2-yl)-2-[(1-methyl-4-phenylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 56970209
9-(4,6-dimethylpyrimidin-2-yl)-2-[(4-phenyl-1H-pyrazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 67289227
1-[[2-Methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
CID 118139756
4-[4-[[4-(4-Acetylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexane-1-carboxamide
CID 145979754
4-(dimethylamino)-1-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 162642883
(E)-1-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbut-2-ene-1,4-dione
CID 162645913

Frequently Asked Questions

What is the IUPAC name of [(6R)-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone?
The IUPAC name of [(6R)-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone (CID 163200249) is [(6R)-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone.
What is the SMILES notation for [(6R)-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone?
The canonical SMILES for [(6R)-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone is C[C@@H]1Cc2cnc(Nc3cnn(CC(C)(C)O)c3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1.
What is the InChIKey of [(6R)-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone?
The InChIKey is ARXWXXQZCCPULL-VEXUSMLFSA-N. The full InChI is InChI=1S/C28H37N7O2/c1-19-12-21-13-29-27(31-22-14-30-34(15-22)18-28(2,3)37)32-25(21)17-35(19)26(36)23-10-11-33(4)16-24(23)20-8-6-5-7-9-20/h5-9,13-15,19,23-24,37H,10-12,16-18H2,1-4H3,(H,29,31,32)/t19-,23+,24-/m1/s1.
What are the key properties of [(6R)-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone?
[(6R)-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone has a molecular weight of 503.65 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone is sourced from PubChem (CID 163200249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).