[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(2-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

C26H26FN5O — CID 98134967

IUPAC[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(2-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESO=C(C1[C@@H]2CCCC[C@@H]12)N1CCc2nc(-c3ccncc3)nc(Nc3ccccc3F)c2C1
InChIInChI=1S/C26H26FN5O/c27-20-7-3-4-8-22(20)30-25-19-15-32(26(33)23-17-5-1-2-6-18(17)23)14-11-21(19)29-24(31-25)16-9-12-28-13-10-16/h3-4,7-10,12-13,17-18,23H,1-2,5-6,11,14-15H2,(H,29,30,31)/t17-,18-/m1/s1
InChIKeyFBZQONYDJDDHPN-QZTJIDSGSA-N
MW443.53 g/mol
LogP4.74
Rot. Bonds4

About [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(2-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(2-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (PubChem CID 98134967) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(2-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(2-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
PubChem CID98134967
Molecular FormulaC26H26FN5O
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC Name[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(2-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESO=C(C1[C@@H]2CCCC[C@@H]12)N1CCc2nc(-c3ccncc3)nc(Nc3ccccc3F)c2C1
InChIInChI=1S/C26H26FN5O/c27-20-7-3-4-8-22(20)30-25-19-15-32(26(33)23-17-5-1-2-6-18(17)23)14-11-21(19)29-24(31-25)16-9-12-28-13-10-16/h3-4,7-10,12-13,17-18,23H,1-2,5-6,11,14-15H2,(H,29,30,31)/t17-,18-/m1/s1
InChIKeyFBZQONYDJDDHPN-QZTJIDSGSA-N
XLogP4.74
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(2-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[4-(2-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-pyrazin-2-ylmethanone
CID 92573057
[4-(3-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-oxolan-3-yl]methanone
CID 92568726
1-[4-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one
CID 46951457
(5R)-5-[4-(4-fluoroanilino)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]pyrrolidin-2-one
CID 92570926
6-(cyclopentanecarbonyl)-2-(2-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135622522
[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclopentylmethanone
CID 134792513
1-[4-(3,4-dimethoxyanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one
CID 92551807
4-(azepan-1-yl)-N-cyclohexyl-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 5260879
(4-anilino-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-pyridin-4-ylmethanone
CID 92575045
1-[2-pyridin-4-yl-4-[[(2S)-pyrrolidin-2-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 56747712
2-[4-[(2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]phenyl]-1-pyrrolidin-1-ylethanone
CID 167937643
[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclopropylmethanone
CID 134791712

Frequently Asked Questions

What is the IUPAC name of [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(2-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(2-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (CID 98134967) is [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(2-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(2-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(2-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is O=C(C1[C@@H]2CCCC[C@@H]12)N1CCc2nc(-c3ccncc3)nc(Nc3ccccc3F)c2C1.
What is the InChIKey of [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(2-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The InChIKey is FBZQONYDJDDHPN-QZTJIDSGSA-N. The full InChI is InChI=1S/C26H26FN5O/c27-20-7-3-4-8-22(20)30-25-19-15-32(26(33)23-17-5-1-2-6-18(17)23)14-11-21(19)29-24(31-25)16-9-12-28-13-10-16/h3-4,7-10,12-13,17-18,23H,1-2,5-6,11,14-15H2,(H,29,30,31)/t17-,18-/m1/s1.
What are the key properties of [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(2-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(2-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone has a molecular weight of 443.53 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[4-(2-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 98134967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).