3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one

C28H36FN7O2 — CID 158347557

IUPAC3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
SMILESCc1cc(-c2ccnc(Nc3cnn([C@H]4CCNC[C@@H]4F)c3)n2)ccc1CCC(=O)N1CC(OC(C)C)C1
InChIInChI=1S/C28H36FN7O2/c1-18(2)38-23-16-35(17-23)27(37)7-6-20-4-5-21(12-19(20)3)25-8-11-31-28(34-25)33-22-13-32-36(15-22)26-9-10-30-14-24(26)29/h4-5,8,11-13,15,18,23-24,26,30H,6-7,9-10,14,16-17H2,1-3H3,(H,31,33,34)/t24-,26-/m0/s1
InChIKeyCYOODYOUAIOZHF-AHWVRZQESA-N
MW521.64 g/mol
LogP3.83
Rot. Bonds9

About 3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one

3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one (PubChem CID 158347557) has the molecular formula C28H36FN7O2 and a molecular weight of 521.64 g/mol. Its IUPAC name is 3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
PubChem CID158347557
Molecular FormulaC28H36FN7O2
Molecular Weight521.64 g/mol
Exact Mass521.29
IUPAC Name3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
SMILESCc1cc(-c2ccnc(Nc3cnn([C@H]4CCNC[C@@H]4F)c3)n2)ccc1CCC(=O)N1CC(OC(C)C)C1
InChIInChI=1S/C28H36FN7O2/c1-18(2)38-23-16-35(17-23)27(37)7-6-20-4-5-21(12-19(20)3)25-8-11-31-28(34-25)33-22-13-32-36(15-22)26-9-10-30-14-24(26)29/h4-5,8,11-13,15,18,23-24,26,30H,6-7,9-10,14,16-17H2,1-3H3,(H,31,33,34)/t24-,26-/m0/s1
InChIKeyCYOODYOUAIOZHF-AHWVRZQESA-N
XLogP3.83
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one with MolForge

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Related Compounds

Biib-068
CID 118139356
Biib-091
CID 135355941
N-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118139372
1-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
CID 135355847
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
N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 122639041
CID 140749041
CID 140749041
N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-(2-methylpropyl)azetidine-1-carboxamide
CID 162676190
N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5,6,7,8,9,9a-hexahydro-4aH-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 166635794
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-[[2-Methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
CID 118139756

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?
The IUPAC name of 3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one (CID 158347557) is 3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?
The canonical SMILES for 3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one is Cc1cc(-c2ccnc(Nc3cnn([C@H]4CCNC[C@@H]4F)c3)n2)ccc1CCC(=O)N1CC(OC(C)C)C1.
What is the InChIKey of 3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?
The InChIKey is CYOODYOUAIOZHF-AHWVRZQESA-N. The full InChI is InChI=1S/C28H36FN7O2/c1-18(2)38-23-16-35(17-23)27(37)7-6-20-4-5-21(12-19(20)3)25-8-11-31-28(34-25)33-22-13-32-36(15-22)26-9-10-30-14-24(26)29/h4-5,8,11-13,15,18,23-24,26,30H,6-7,9-10,14,16-17H2,1-3H3,(H,31,33,34)/t24-,26-/m0/s1.
What are the key properties of 3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?
3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one has a molecular weight of 521.64 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one is sourced from PubChem (CID 158347557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).