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

C25H29N7O — CID 163507262

IUPAC2-[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
SMILESC/N=C/C(=CN)c1cccc(-c2ncc(-c3cnn(C)c3)c(NC3CCCCC4OC34)n2)c1
InChIInChI=1S/C25H29N7O/c1-27-12-18(11-26)16-6-5-7-17(10-16)24-28-14-20(19-13-29-32(2)15-19)25(31-24)30-21-8-3-4-9-22-23(21)33-22/h5-7,10-15,21-23H,3-4,8-9,26H2,1-2H3,(H,28,30,31)/b18-11?,27-12+
InChIKeyURUDUEQSIZZHOM-CZIZZHSZSA-N
MW443.56 g/mol
LogP3.67
Rot. Bonds6

About 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

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 (PubChem CID 163507262) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID163507262
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name2-[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
SMILESC/N=C/C(=CN)c1cccc(-c2ncc(-c3cnn(C)c3)c(NC3CCCCC4OC34)n2)c1
InChIInChI=1S/C25H29N7O/c1-27-12-18(11-26)16-6-5-7-17(10-16)24-28-14-20(19-13-29-32(2)15-19)25(31-24)30-21-8-3-4-9-22-23(21)33-22/h5-7,10-15,21-23H,3-4,8-9,26H2,1-2H3,(H,28,30,31)/b18-11?,27-12+
InChIKeyURUDUEQSIZZHOM-CZIZZHSZSA-N
XLogP3.67
TPSA106.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', '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
N-[(1S,2R)-2-(methoxymethoxy)cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 145087074
N-[(2-aminocyclopentyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121347814
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
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
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
5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;hydrochloride
CID 155661131
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C/C(=CN)c1cccc(-c2ncc(-c3cnn(C)c3)c(NC3CCCCC4OC34)n2)c1.
What is the InChIKey of 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?
The InChIKey is URUDUEQSIZZHOM-CZIZZHSZSA-N. The full InChI is InChI=1S/C25H29N7O/c1-27-12-18(11-26)16-6-5-7-17(10-16)24-28-14-20(19-13-29-32(2)15-19)25(31-24)30-21-8-3-4-9-22-23(21)33-22/h5-7,10-15,21-23H,3-4,8-9,26H2,1-2H3,(H,28,30,31)/b18-11?,27-12+.
What are the key properties of 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?
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 has a molecular weight of 443.56 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163507262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).