N-[(1S,2R)-2-(methoxymethoxy)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine

C26H31N7O2 — CID 145087074

IUPACN-[(1S,2R)-2-(methoxymethoxy)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCOCO[C@@H]1CCCC[C@@H]1Nc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1
InChIInChI=1S/C26H31N7O2/c1-32-15-20(12-28-32)18-7-6-8-19(11-18)25-27-14-22(21-13-29-33(2)16-21)26(31-25)30-23-9-4-5-10-24(23)35-17-34-3/h6-8,11-16,23-24H,4-5,9-10,17H2,1-3H3,(H,27,30,31)/t23-,24+/m0/s1
InChIKeyPHPRVJQGXACZDU-BJKOFHAPSA-N
MW473.58 g/mol
LogP4.29
Rot. Bonds8

About N-[(1S,2R)-2-(methoxymethoxy)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine

N-[(1S,2R)-2-(methoxymethoxy)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 145087074) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-[(1S,2R)-2-(methoxymethoxy)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S,2R)-2-(methoxymethoxy)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
PubChem CID145087074
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC NameN-[(1S,2R)-2-(methoxymethoxy)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCOCO[C@@H]1CCCC[C@@H]1Nc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1
InChIInChI=1S/C26H31N7O2/c1-32-15-20(12-28-32)18-7-6-8-19(11-18)25-27-14-22(21-13-29-33(2)16-21)26(31-25)30-23-9-4-5-10-24(23)35-17-34-3/h6-8,11-16,23-24H,4-5,9-10,17H2,1-3H3,(H,27,30,31)/t23-,24+/m0/s1
InChIKeyPHPRVJQGXACZDU-BJKOFHAPSA-N
XLogP4.29
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(2S,7R)-8-oxabicyclo[5.1.0]octan-2-yl]pyrimidin-4-amine
CID 121357976
N-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121347728
4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 121357847
5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine;hydrochloride
CID 121347892
N-[(2-aminocyclopentyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121347814
N-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357917
4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-2-one
CID 121357779
N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357744
fluorocyclohexane;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 145086747
1-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]but-3-ene-1,3-diamine
CID 135243598
2-[3-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-5-(1-methylpyrazol-4-yl)-N-(8-oxabicyclo[5.1.0]octan-2-yl)pyrimidin-4-amine
CID 163507262
5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;hydrochloride
CID 155661131

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-(methoxymethoxy)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of N-[(1S,2R)-2-(methoxymethoxy)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (CID 145087074) is N-[(1S,2R)-2-(methoxymethoxy)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-[(1S,2R)-2-(methoxymethoxy)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-[(1S,2R)-2-(methoxymethoxy)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is COCO[C@@H]1CCCC[C@@H]1Nc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1.
What is the InChIKey of N-[(1S,2R)-2-(methoxymethoxy)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The InChIKey is PHPRVJQGXACZDU-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-32-15-20(12-28-32)18-7-6-8-19(11-18)25-27-14-22(21-13-29-33(2)16-21)26(31-25)30-23-9-4-5-10-24(23)35-17-34-3/h6-8,11-16,23-24H,4-5,9-10,17H2,1-3H3,(H,27,30,31)/t23-,24+/m0/s1.
What are the key properties of N-[(1S,2R)-2-(methoxymethoxy)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
N-[(1S,2R)-2-(methoxymethoxy)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 473.58 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-(methoxymethoxy)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 145087074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).