N-[3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine

C27H31N7O — CID 123909153

IUPACN-[3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCCC(NC6CCOC6)C5)c4)cn3)c2)cn1
InChIInChI=1S/C27H31N7O/c1-33-16-22(14-30-33)19-4-2-5-20(10-19)27-28-12-21(13-29-27)23-15-31-34(17-23)26-7-3-6-24(11-26)32-25-8-9-35-18-25/h2,4-5,10,12-17,24-26,32H,3,6-9,11,18H2,1H3
InChIKeyIRBFUWOHYJZCMB-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.27
Rot. Bonds6

About N-[3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine

N-[3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine (PubChem CID 123909153) has the molecular formula C27H31N7O and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine.

Molecular Properties

Compound NameN-[3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine
PubChem CID123909153
Molecular FormulaC27H31N7O
Molecular Weight469.59 g/mol
Exact Mass469.26
IUPAC NameN-[3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCCC(NC6CCOC6)C5)c4)cn3)c2)cn1
InChIInChI=1S/C27H31N7O/c1-33-16-22(14-30-33)19-4-2-5-20(10-19)27-28-12-21(13-29-27)23-15-31-34(17-23)26-7-3-6-24(11-26)32-25-8-9-35-18-25/h2,4-5,10,12-17,24-26,32H,3,6-9,11,18H2,1H3
InChIKeyIRBFUWOHYJZCMB-UHFFFAOYSA-N
XLogP4.27
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Trk-IN-21
CID 164886651
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 168268870
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-3-[1-(oxolan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 168286829
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-3-[1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 168296228
4-[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
CID 24875373
1-[(4-aminocyclohexyl)methyl]-N-(2-methoxyethyl)-3-phenylpyrazolo[3,4-d]pyrimidin-6-amine
CID 68212421
9-[[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methyl]-8-methyl-N-(1-methylpyrazol-3-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
CID 71664150
N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
CID 71664393
N-(1-ethylpyrazol-3-yl)-9-[[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
CID 71664499
N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-9-[(3-methylphenyl)methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
CID 56602621
N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-9-(3-methylphenyl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
CID 68059589
2-methyl-6-(3-methylphenyl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70977627

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine?
The IUPAC name of N-[3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine (CID 123909153) is N-[3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine.
What is the SMILES notation for N-[3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine?
The canonical SMILES for N-[3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCCC(NC6CCOC6)C5)c4)cn3)c2)cn1.
What is the InChIKey of N-[3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine?
The InChIKey is IRBFUWOHYJZCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O/c1-33-16-22(14-30-33)19-4-2-5-20(10-19)27-28-12-21(13-29-27)23-15-31-34(17-23)26-7-3-6-24(11-26)32-25-8-9-35-18-25/h2,4-5,10,12-17,24-26,32H,3,6-9,11,18H2,1H3.
What are the key properties of N-[3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine?
N-[3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine has a molecular weight of 469.59 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine is sourced from PubChem (CID 123909153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).