1-(3-tert-butylpyrrolidin-1-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one

C27H36N6O2 — CID 159027786

IUPAC1-(3-tert-butylpyrrolidin-1-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one
SMILESCc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)ccc1CCC(=O)N1CCC(C(C)(C)C)C1
InChIInChI=1S/C27H36N6O2/c1-19-15-21(24-9-11-28-26(31-24)30-23-16-29-33(18-23)13-14-34)6-5-20(19)7-8-25(35)32-12-10-22(17-32)27(2,3)4/h5-6,9,11,15-16,18,22,34H,7-8,10,12-14,17H2,1-4H3,(H,28,30,31)
InChIKeyJUMLPJFRKFMRIY-UHFFFAOYSA-N
MW476.63 g/mol
LogP4.21
Rot. Bonds8

About 1-(3-tert-butylpyrrolidin-1-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one

1-(3-tert-butylpyrrolidin-1-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one (PubChem CID 159027786) has the molecular formula C27H36N6O2 and a molecular weight of 476.63 g/mol. Its IUPAC name is 1-(3-tert-butylpyrrolidin-1-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one.

Molecular Properties

Compound Name1-(3-tert-butylpyrrolidin-1-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one
PubChem CID159027786
Molecular FormulaC27H36N6O2
Molecular Weight476.63 g/mol
Exact Mass476.29
IUPAC Name1-(3-tert-butylpyrrolidin-1-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one
SMILESCc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)ccc1CCC(=O)N1CCC(C(C)(C)C)C1
InChIInChI=1S/C27H36N6O2/c1-19-15-21(24-9-11-28-26(31-24)30-23-16-29-33(18-23)13-14-34)6-5-20(19)7-8-25(35)32-12-10-22(17-32)27(2,3)4/h5-6,9,11,15-16,18,22,34H,7-8,10,12-14,17H2,1-4H3,(H,28,30,31)
InChIKeyJUMLPJFRKFMRIY-UHFFFAOYSA-N
XLogP4.21
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one
CID 159444909
[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methylazanium
CID 163700476
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
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
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
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one
CID 158018205
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;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
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
N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118139701
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 1-(3-tert-butylpyrrolidin-1-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one?
The IUPAC name of 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) is 1-(3-tert-butylpyrrolidin-1-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one.
What is the SMILES notation for 1-(3-tert-butylpyrrolidin-1-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one?
The canonical SMILES for 1-(3-tert-butylpyrrolidin-1-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one is Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)ccc1CCC(=O)N1CCC(C(C)(C)C)C1.
What is the InChIKey of 1-(3-tert-butylpyrrolidin-1-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one?
The InChIKey is JUMLPJFRKFMRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O2/c1-19-15-21(24-9-11-28-26(31-24)30-23-16-29-33(18-23)13-14-34)6-5-20(19)7-8-25(35)32-12-10-22(17-32)27(2,3)4/h5-6,9,11,15-16,18,22,34H,7-8,10,12-14,17H2,1-4H3,(H,28,30,31).
What are the key properties of 1-(3-tert-butylpyrrolidin-1-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one?
1-(3-tert-butylpyrrolidin-1-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one has a molecular weight of 476.63 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylpyrrolidin-1-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one is sourced from PubChem (CID 159027786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).