4-[(1,5-dimethyl-18-oxatricyclo[9.8.0.012,17]nonadeca-12(17),13,15-trien-16-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide

C30H38N6O2 — CID 171626571

IUPAC4-[(1,5-dimethyl-18-oxatricyclo[9.8.0.012,17]nonadeca-12(17),13,15-trien-16-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide
SMILESCC1CCCCCC2c3cccc(Nc4nc(Nc5ccccn5)ncc4C(N)=O)c3OCC2(C)CCC1
InChIInChI=1S/C30H38N6O2/c1-20-10-4-3-5-13-23-21-12-8-14-24(26(21)38-19-30(23,2)16-9-11-20)34-28-22(27(31)37)18-33-29(36-28)35-25-15-6-7-17-32-25/h6-8,12,14-15,17-18,20,23H,3-5,9-11,13,16,19H2,1-2H3,(H2,31,37)(H2,32,33,34,35,36)
InChIKeyIWUIZAPDBPYBAT-UHFFFAOYSA-N
MW514.67 g/mol
LogP6.71
Rot. Bonds5

About 4-[(1,5-dimethyl-18-oxatricyclo[9.8.0.012,17]nonadeca-12(17),13,15-trien-16-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide

4-[(1,5-dimethyl-18-oxatricyclo[9.8.0.012,17]nonadeca-12(17),13,15-trien-16-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide (PubChem CID 171626571) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 4-[(1,5-dimethyl-18-oxatricyclo[9.8.0.012,17]nonadeca-12(17),13,15-trien-16-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(1,5-dimethyl-18-oxatricyclo[9.8.0.012,17]nonadeca-12(17),13,15-trien-16-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide
PubChem CID171626571
Molecular FormulaC30H38N6O2
Molecular Weight514.67 g/mol
Exact Mass514.31
IUPAC Name4-[(1,5-dimethyl-18-oxatricyclo[9.8.0.012,17]nonadeca-12(17),13,15-trien-16-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide
SMILESCC1CCCCCC2c3cccc(Nc4nc(Nc5ccccn5)ncc4C(N)=O)c3OCC2(C)CCC1
InChIInChI=1S/C30H38N6O2/c1-20-10-4-3-5-13-23-21-12-8-14-24(26(21)38-19-30(23,2)16-9-11-20)34-28-22(27(31)37)18-33-29(36-28)35-25-15-6-7-17-32-25/h6-8,12,14-15,17-18,20,23H,3-5,9-11,13,16,19H2,1-2H3,(H2,31,37)(H2,32,33,34,35,36)
InChIKeyIWUIZAPDBPYBAT-UHFFFAOYSA-N
XLogP6.71
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(1,5-dimethyl-18-oxatricyclo[9.8.0.012,17]nonadeca-12(17),13,15-trien-16-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide with MolForge

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Related Compounds

4-(2-methoxy-3-pyridin-2-ylanilino)-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide
CID 171626518
4-[(2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-7-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxylic acid
CID 171626605
4-[(3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-7-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxylic acid
CID 171626375
ethyl 4-[2-methoxy-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)anilino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxylate
CID 171626579
4-[2-methoxy-3-(3-methoxyphenyl)anilino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxylic acid
CID 171626678
4-[[(1R,3S)-3-methylcyclohexyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidine-5-carboxamide
CID 118375392
2-[[(1R,2S)-2-methylcyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide
CID 143890414
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide
CID 171626655
4-[[(1R,3S)-3-methylcycloheptyl]amino]-2-[[(6S)-5,6,7,8-tetrahydroquinolin-6-yl]amino]pyrimidine-5-carboxamide
CID 118375414
4-[[(1R,3S)-3-methylcycloheptyl]amino]-2-[[(6R)-5,6,7,8-tetrahydroquinolin-6-yl]amino]pyrimidine-5-carboxamide
CID 118375410
2-(cyclohexylamino)-4-(cyclopentylamino)pyrimidine-5-carboxamide
CID 71237540
4-anilino-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide
CID 154949482

Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dimethyl-18-oxatricyclo[9.8.0.012,17]nonadeca-12(17),13,15-trien-16-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(1,5-dimethyl-18-oxatricyclo[9.8.0.012,17]nonadeca-12(17),13,15-trien-16-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide (CID 171626571) is 4-[(1,5-dimethyl-18-oxatricyclo[9.8.0.012,17]nonadeca-12(17),13,15-trien-16-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(1,5-dimethyl-18-oxatricyclo[9.8.0.012,17]nonadeca-12(17),13,15-trien-16-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(1,5-dimethyl-18-oxatricyclo[9.8.0.012,17]nonadeca-12(17),13,15-trien-16-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide is CC1CCCCCC2c3cccc(Nc4nc(Nc5ccccn5)ncc4C(N)=O)c3OCC2(C)CCC1.
What is the InChIKey of 4-[(1,5-dimethyl-18-oxatricyclo[9.8.0.012,17]nonadeca-12(17),13,15-trien-16-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide?
The InChIKey is IWUIZAPDBPYBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O2/c1-20-10-4-3-5-13-23-21-12-8-14-24(26(21)38-19-30(23,2)16-9-11-20)34-28-22(27(31)37)18-33-29(36-28)35-25-15-6-7-17-32-25/h6-8,12,14-15,17-18,20,23H,3-5,9-11,13,16,19H2,1-2H3,(H2,31,37)(H2,32,33,34,35,36).
What are the key properties of 4-[(1,5-dimethyl-18-oxatricyclo[9.8.0.012,17]nonadeca-12(17),13,15-trien-16-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide?
4-[(1,5-dimethyl-18-oxatricyclo[9.8.0.012,17]nonadeca-12(17),13,15-trien-16-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide has a molecular weight of 514.67 g/mol, XLogP of 6.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethyl-18-oxatricyclo[9.8.0.012,17]nonadeca-12(17),13,15-trien-16-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 171626571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).