3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one

C27H35N7O2 — CID 161016331

IUPAC3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
SMILESCc1cc(-c2ccnc(Nc3cnn(C4CN(C)C4)c3)n2)ccc1CCC(=O)N1CC(OC(C)C)C1
InChIInChI=1S/C27H35N7O2/c1-18(2)36-24-16-33(17-24)26(35)8-7-20-5-6-21(11-19(20)3)25-9-10-28-27(31-25)30-22-12-29-34(13-22)23-14-32(4)15-23/h5-6,9-13,18,23-24H,7-8,14-17H2,1-4H3,(H,28,30,31)
InChIKeyONTIVMOGUTUTGE-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.45
Rot. Bonds9

About 3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one

3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one (PubChem CID 161016331) has the molecular formula C27H35N7O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
PubChem CID161016331
Molecular FormulaC27H35N7O2
Molecular Weight489.62 g/mol
Exact Mass489.29
IUPAC Name3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
SMILESCc1cc(-c2ccnc(Nc3cnn(C4CN(C)C4)c3)n2)ccc1CCC(=O)N1CC(OC(C)C)C1
InChIInChI=1S/C27H35N7O2/c1-18(2)36-24-16-33(17-24)26(35)8-7-20-5-6-21(11-19(20)3)25-9-10-28-27(31-25)30-22-12-29-34(13-22)23-14-32(4)15-23/h5-6,9-13,18,23-24H,7-8,14-17H2,1-4H3,(H,28,30,31)
InChIKeyONTIVMOGUTUTGE-UHFFFAOYSA-N
XLogP3.45
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3S)-3-hydroxy-4-oxopentanoic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
CID 160987644
3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;1-pyridin-3-ylethanone
CID 159073018
2-benzamidoacetic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
CID 159103481
3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;naphthalene-2-sulfonic acid
CID 159255133
tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;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 158347556
N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118139701
N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 166629483
tert-butyl 3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 122639058
1-[[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
CID 140749049
2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone
CID 158889772
3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-ethylpyrazol-4-amine;3-[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one
CID 158423361
1-(3-tert-butylpyrrolidin-1-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one
CID 159027786

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?
The IUPAC name of 3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one (CID 161016331) is 3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?
The canonical SMILES for 3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one is Cc1cc(-c2ccnc(Nc3cnn(C4CN(C)C4)c3)n2)ccc1CCC(=O)N1CC(OC(C)C)C1.
What is the InChIKey of 3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?
The InChIKey is ONTIVMOGUTUTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2/c1-18(2)36-24-16-33(17-24)26(35)8-7-20-5-6-21(11-19(20)3)25-9-10-28-27(31-25)30-22-12-29-34(13-22)23-14-32(4)15-23/h5-6,9-13,18,23-24H,7-8,14-17H2,1-4H3,(H,28,30,31).
What are the key properties of 3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?
3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one has a molecular weight of 489.62 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one is sourced from PubChem (CID 161016331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).