(1S)-3-[[5-(3-cyanophenyl)-2-(3-methylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile;pyrrolidine-1-carbaldehyde

C31H31N7O — CID 145431249

IUPAC(1S)-3-[[5-(3-cyanophenyl)-2-(3-methylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile;pyrrolidine-1-carbaldehyde
SMILESCc1cccc(Nc2ncc(-c3cccc(C#N)c3)c(NC3C4C=C[C@H](C4)C3C#N)n2)c1.O=CN1CCCC1
InChIInChI=1S/C26H22N6.C5H9NO/c1-16-4-2-7-21(10-16)30-26-29-15-23(18-6-3-5-17(11-18)13-27)25(32-26)31-24-20-9-8-19(12-20)22(24)14-28;7-5-6-3-1-2-4-6/h2-11,15,19-20,22,24H,12H2,1H3,(H2,29,30,31,32);5H,1-4H2/t19-,20?,22?,24?;/m1./s1
InChIKeyBNVRKQISQSVNDC-RKBZTNGZSA-N
MW517.64 g/mol
LogP5.43
Rot. Bonds6

About (1S)-3-[[5-(3-cyanophenyl)-2-(3-methylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile;pyrrolidine-1-carbaldehyde

(1S)-3-[[5-(3-cyanophenyl)-2-(3-methylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile;pyrrolidine-1-carbaldehyde (PubChem CID 145431249) has the molecular formula C31H31N7O and a molecular weight of 517.64 g/mol. Its IUPAC name is (1S)-3-[[5-(3-cyanophenyl)-2-(3-methylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile;pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name(1S)-3-[[5-(3-cyanophenyl)-2-(3-methylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile;pyrrolidine-1-carbaldehyde
PubChem CID145431249
Molecular FormulaC31H31N7O
Molecular Weight517.64 g/mol
Exact Mass517.26
IUPAC Name(1S)-3-[[5-(3-cyanophenyl)-2-(3-methylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile;pyrrolidine-1-carbaldehyde
SMILESCc1cccc(Nc2ncc(-c3cccc(C#N)c3)c(NC3C4C=C[C@H](C4)C3C#N)n2)c1.O=CN1CCCC1
InChIInChI=1S/C26H22N6.C5H9NO/c1-16-4-2-7-21(10-16)30-26-29-15-23(18-6-3-5-17(11-18)13-27)25(32-26)31-24-20-9-8-19(12-20)22(24)14-28;7-5-6-3-1-2-4-6/h2-11,15,19-20,22,24H,12H2,1H3,(H2,29,30,31,32);5H,1-4H2/t19-,20?,22?,24?;/m1./s1
InChIKeyBNVRKQISQSVNDC-RKBZTNGZSA-N
XLogP5.43
TPSA117.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.64
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 167263607
2-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
CID 175815122
(1S,3R,4R)-3-[[5-pyridin-3-yl-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 155133504
2-(cyclohexylamino)-5-formyl-6-(3-methylanilino)pyrimidine-4-carbonitrile
CID 155149531
4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carbaldehyde
CID 18967384
2-(3-cyanoanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
CID 68665340
3-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-methylpyrimidin-2-yl]amino]benzonitrile
CID 90199014
3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
CID 169316254
3-[[5-(1,3-benzothiazol-2-yl)-4-[[3-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzonitrile
CID 123373400
3-[[2-(3-methylanilino)-7H-purin-9-ium-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 123416299
[2-(3-methylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249984
4-[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109326469

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[[5-(3-cyanophenyl)-2-(3-methylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile;pyrrolidine-1-carbaldehyde?
The IUPAC name of (1S)-3-[[5-(3-cyanophenyl)-2-(3-methylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile;pyrrolidine-1-carbaldehyde (CID 145431249) is (1S)-3-[[5-(3-cyanophenyl)-2-(3-methylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile;pyrrolidine-1-carbaldehyde.
What is the SMILES notation for (1S)-3-[[5-(3-cyanophenyl)-2-(3-methylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile;pyrrolidine-1-carbaldehyde?
The canonical SMILES for (1S)-3-[[5-(3-cyanophenyl)-2-(3-methylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile;pyrrolidine-1-carbaldehyde is Cc1cccc(Nc2ncc(-c3cccc(C#N)c3)c(NC3C4C=C[C@H](C4)C3C#N)n2)c1.O=CN1CCCC1.
What is the InChIKey of (1S)-3-[[5-(3-cyanophenyl)-2-(3-methylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile;pyrrolidine-1-carbaldehyde?
The InChIKey is BNVRKQISQSVNDC-RKBZTNGZSA-N. The full InChI is InChI=1S/C26H22N6.C5H9NO/c1-16-4-2-7-21(10-16)30-26-29-15-23(18-6-3-5-17(11-18)13-27)25(32-26)31-24-20-9-8-19(12-20)22(24)14-28;7-5-6-3-1-2-4-6/h2-11,15,19-20,22,24H,12H2,1H3,(H2,29,30,31,32);5H,1-4H2/t19-,20?,22?,24?;/m1./s1.
What are the key properties of (1S)-3-[[5-(3-cyanophenyl)-2-(3-methylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile;pyrrolidine-1-carbaldehyde?
(1S)-3-[[5-(3-cyanophenyl)-2-(3-methylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile;pyrrolidine-1-carbaldehyde has a molecular weight of 517.64 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[[5-(3-cyanophenyl)-2-(3-methylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile;pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 145431249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).