N-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine

C24H26N8 — CID 121357917

IUPACN-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC45CC(CN)(C4)C5)n3)c2)cn1
InChIInChI=1S/C24H26N8/c1-31-10-18(7-27-31)16-4-3-5-17(6-16)21-26-9-20(19-8-28-32(2)11-19)22(29-21)30-24-12-23(13-24,14-24)15-25/h3-11H,12-15,25H2,1-2H3,(H,26,29,30)
InChIKeyGEEUDQDQXKBOQF-UHFFFAOYSA-N
MW426.53 g/mol
LogP3.24
Rot. Bonds6

About N-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine

N-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 121357917) has the molecular formula C24H26N8 and a molecular weight of 426.53 g/mol. Its IUPAC name is N-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
PubChem CID121357917
Molecular FormulaC24H26N8
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC NameN-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC45CC(CN)(C4)C5)n3)c2)cn1
InChIInChI=1S/C24H26N8/c1-31-10-18(7-27-31)16-4-3-5-17(6-16)21-26-9-20(19-8-28-32(2)11-19)22(29-21)30-24-12-23(13-24,14-24)15-25/h3-11H,12-15,25H2,1-2H3,(H,26,29,30)
InChIKeyGEEUDQDQXKBOQF-UHFFFAOYSA-N
XLogP3.24
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine with MolForge

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Related Compounds

5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine;hydrochloride
CID 121347892
2-methylidene-N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine
CID 135243537
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
5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;hydrochloride
CID 155661131
N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357744
N-[(2-aminocyclopentyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121347814
4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 121357847
4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-2-one
CID 121357779
N-[(1S,2R)-2-(methoxymethoxy)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 145087074
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
3-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one
CID 121357781
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of 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) is N-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC45CC(CN)(C4)C5)n3)c2)cn1.
What is the InChIKey of N-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The InChIKey is GEEUDQDQXKBOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8/c1-31-10-18(7-27-31)16-4-3-5-17(6-16)21-26-9-20(19-8-28-32(2)11-19)22(29-21)30-24-12-23(13-24,14-24)15-25/h3-11H,12-15,25H2,1-2H3,(H,26,29,30).
What are the key properties of N-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
N-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 426.53 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 121357917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).