[2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-(4,4-difluorocyclohexyl)carbamic acid

C21H26F2N6O3 — CID 134510602

IUPAC[2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-(4,4-difluorocyclohexyl)carbamic acid
SMILESO=C(O)N(c1cc(N2CCOCC2)nc(-n2ccc(C3CC3)n2)n1)C1CCC(F)(F)CC1
InChIInChI=1S/C21H26F2N6O3/c22-21(23)6-3-15(4-7-21)29(20(30)31)18-13-17(27-9-11-32-12-10-27)24-19(25-18)28-8-5-16(26-28)14-1-2-14/h5,8,13-15H,1-4,6-7,9-12H2,(H,30,31)
InChIKeyXNHQCLPBIPUEHF-UHFFFAOYSA-N
MW448.47 g/mol
LogP3.44
Rot. Bonds5

About [2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-(4,4-difluorocyclohexyl)carbamic acid

[2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-(4,4-difluorocyclohexyl)carbamic acid (PubChem CID 134510602) has the molecular formula C21H26F2N6O3 and a molecular weight of 448.47 g/mol. Its IUPAC name is [2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-(4,4-difluorocyclohexyl)carbamic acid.

Molecular Properties

Compound Name[2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-(4,4-difluorocyclohexyl)carbamic acid
PubChem CID134510602
Molecular FormulaC21H26F2N6O3
Molecular Weight448.47 g/mol
Exact Mass448.20
IUPAC Name[2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-(4,4-difluorocyclohexyl)carbamic acid
SMILESO=C(O)N(c1cc(N2CCOCC2)nc(-n2ccc(C3CC3)n2)n1)C1CCC(F)(F)CC1
InChIInChI=1S/C21H26F2N6O3/c22-21(23)6-3-15(4-7-21)29(20(30)31)18-13-17(27-9-11-32-12-10-27)24-19(25-18)28-8-5-16(26-28)14-1-2-14/h5,8,13-15H,1-4,6-7,9-12H2,(H,30,31)
InChIKeyXNHQCLPBIPUEHF-UHFFFAOYSA-N
XLogP3.44
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-N-(4,4-difluorocyclohexyl)carbamate;ethane
CID 142404556
(4,4-difluorocyclohexyl)-[6-[2-(4-methyl-1,3-thiazol-2-yl)morpholin-4-yl]pyrimidin-4-yl]carbamic acid
CID 139300520
4-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]morpholine
CID 162245406
2-(3-cyclopropylpyrazol-1-yl)quinoline-4-carboxylic acid
CID 62493957
N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-morpholin-4-ylpyrimidin-4-amine
CID 139300257
2,6-dimorpholin-4-ylpyrimidine-4-carboxylate
CID 6989309
4-(3-cyclopropylpyrazol-1-yl)pyridine-2-carboxylic acid
CID 62493956
N-[1-(2-cyclopropyl-6-methylpyrimidin-4-yl)piperidin-4-yl]-N-methylmorpholine-4-carboxamide
CID 172892797
(4S,5S)-9-(6-amino-2-morpholin-4-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 163318530
4-amino-3-(3-cyclopropylpyrazol-1-yl)benzoic acid
CID 82795830
tert-butyl 4-[1-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrazol-3-yl]piperidine-1-carboxylate
CID 168922087
4-[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]morpholine
CID 11660281

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-(4,4-difluorocyclohexyl)carbamic acid?
The IUPAC name of [2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-(4,4-difluorocyclohexyl)carbamic acid (CID 134510602) is [2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-(4,4-difluorocyclohexyl)carbamic acid.
What is the SMILES notation for [2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-(4,4-difluorocyclohexyl)carbamic acid?
The canonical SMILES for [2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-(4,4-difluorocyclohexyl)carbamic acid is O=C(O)N(c1cc(N2CCOCC2)nc(-n2ccc(C3CC3)n2)n1)C1CCC(F)(F)CC1.
What is the InChIKey of [2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-(4,4-difluorocyclohexyl)carbamic acid?
The InChIKey is XNHQCLPBIPUEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N6O3/c22-21(23)6-3-15(4-7-21)29(20(30)31)18-13-17(27-9-11-32-12-10-27)24-19(25-18)28-8-5-16(26-28)14-1-2-14/h5,8,13-15H,1-4,6-7,9-12H2,(H,30,31).
What are the key properties of [2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-(4,4-difluorocyclohexyl)carbamic acid?
[2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-(4,4-difluorocyclohexyl)carbamic acid has a molecular weight of 448.47 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyclopropylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-(4,4-difluorocyclohexyl)carbamic acid is sourced from PubChem (CID 134510602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).