4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(2-methyl-2H-pyrrol-5-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine

C25H29N7 — CID 146245399

IUPAC4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(2-methyl-2H-pyrrol-5-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILESCC1C=CC(c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCC(N)CC2)=N1
InChIInChI=1S/C25H29N7/c1-16-6-11-23(29-16)22-14-27-24(31-25(22)30-21-9-7-20(26)8-10-21)18-5-3-4-17(12-18)19-13-28-32(2)15-19/h3-6,11-16,20-21H,7-10,26H2,1-2H3,(H,27,30,31)
InChIKeyQOCNHKYTFYQAMJ-UHFFFAOYSA-N
MW427.56 g/mol
LogP3.97
Rot. Bonds5

About 4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(2-methyl-2H-pyrrol-5-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine

4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(2-methyl-2H-pyrrol-5-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine (PubChem CID 146245399) has the molecular formula C25H29N7 and a molecular weight of 427.56 g/mol. Its IUPAC name is 4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(2-methyl-2H-pyrrol-5-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(2-methyl-2H-pyrrol-5-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine
PubChem CID146245399
Molecular FormulaC25H29N7
Molecular Weight427.56 g/mol
Exact Mass427.25
IUPAC Name4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(2-methyl-2H-pyrrol-5-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILESCC1C=CC(c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCC(N)CC2)=N1
InChIInChI=1S/C25H29N7/c1-16-6-11-23(29-16)22-14-27-24(31-25(22)30-21-9-7-20(26)8-10-21)18-5-3-4-17(12-18)19-13-28-32(2)15-19/h3-6,11-16,20-21H,7-10,26H2,1-2H3,(H,27,30,31)
InChIKeyQOCNHKYTFYQAMJ-UHFFFAOYSA-N
XLogP3.97
TPSA94.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(2S,7R)-8-oxabicyclo[5.1.0]octan-2-yl]pyrimidin-4-amine
CID 121357976
N-[(2-aminocyclopentyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121347814
5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine;hydrochloride
CID 121347892
5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;hydrochloride
CID 155661131
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
N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357744
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
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-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-4-amine
CID 121357806
2-methylidene-N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine
CID 135243537
N-tert-butyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[methyl-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propanenitrile;4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 159378453

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(2-methyl-2H-pyrrol-5-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(2-methyl-2H-pyrrol-5-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine (CID 146245399) is 4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(2-methyl-2H-pyrrol-5-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(2-methyl-2H-pyrrol-5-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(2-methyl-2H-pyrrol-5-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine is CC1C=CC(c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCC(N)CC2)=N1.
What is the InChIKey of 4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(2-methyl-2H-pyrrol-5-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine?
The InChIKey is QOCNHKYTFYQAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7/c1-16-6-11-23(29-16)22-14-27-24(31-25(22)30-21-9-7-20(26)8-10-21)18-5-3-4-17(12-18)19-13-28-32(2)15-19/h3-6,11-16,20-21H,7-10,26H2,1-2H3,(H,27,30,31).
What are the key properties of 4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(2-methyl-2H-pyrrol-5-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine?
4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(2-methyl-2H-pyrrol-5-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine has a molecular weight of 427.56 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(2-methyl-2H-pyrrol-5-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 146245399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).