N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide

C25H33N7O3 — CID 118139701

IUPACN-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
SMILESCOCCn1cc(Nc2nccc(-c3ccc(CNC(=O)N4CC(OC(C)C)C4)c(C)c3)n2)cn1
InChIInChI=1S/C25H33N7O3/c1-17(2)35-22-15-31(16-22)25(33)27-12-20-6-5-19(11-18(20)3)23-7-8-26-24(30-23)29-21-13-28-32(14-21)9-10-34-4/h5-8,11,13-14,17,22H,9-10,12,15-16H2,1-4H3,(H,27,33)(H,26,29,30)
InChIKeyLHDNBRMIQVWWBY-UHFFFAOYSA-N
MW479.59 g/mol
LogP3.36
Rot. Bonds10

About N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide

N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide (PubChem CID 118139701) has the molecular formula C25H33N7O3 and a molecular weight of 479.59 g/mol. Its IUPAC name is N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
PubChem CID118139701
Molecular FormulaC25H33N7O3
Molecular Weight479.59 g/mol
Exact Mass479.26
IUPAC NameN-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
SMILESCOCCn1cc(Nc2nccc(-c3ccc(CNC(=O)N4CC(OC(C)C)C4)c(C)c3)n2)cn1
InChIInChI=1S/C25H33N7O3/c1-17(2)35-22-15-31(16-22)25(33)27-12-20-6-5-19(11-18(20)3)23-7-8-26-24(30-23)29-21-13-28-32(14-21)9-10-34-4/h5-8,11,13-14,17,22H,9-10,12,15-16H2,1-4H3,(H,27,33)(H,26,29,30)
InChIKeyLHDNBRMIQVWWBY-UHFFFAOYSA-N
XLogP3.36
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 118139252
N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118139509
N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide
CID 159502180
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
N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 166629483
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
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;1-pyridin-3-ylethanone
CID 159073018
(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
N-[[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 118139351
1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one
CID 149109047
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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?
The IUPAC name of N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide (CID 118139701) is N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide.
What is the SMILES notation for N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?
The canonical SMILES for N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide is COCCn1cc(Nc2nccc(-c3ccc(CNC(=O)N4CC(OC(C)C)C4)c(C)c3)n2)cn1.
What is the InChIKey of N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?
The InChIKey is LHDNBRMIQVWWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O3/c1-17(2)35-22-15-31(16-22)25(33)27-12-20-6-5-19(11-18(20)3)23-7-8-26-24(30-23)29-21-13-28-32(14-21)9-10-34-4/h5-8,11,13-14,17,22H,9-10,12,15-16H2,1-4H3,(H,27,33)(H,26,29,30).
What are the key properties of N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?
N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide has a molecular weight of 479.59 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide is sourced from PubChem (CID 118139701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).