(5aR,6R,9aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile

C28H23FN4O — CID 135131714

IUPAC(5aR,6R,9aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3C[C@H]12
InChIInChI=1S/C28H23FN4O/c1-15-21-12-20-24(19-5-3-4-6-22(19)29)32-27(17-9-10-31-23(11-17)16-7-8-16)33-26(20)28(21,2)13-18(14-30)25(15)34/h3-6,9-11,13,15-16,21H,7-8,12H2,1-2H3/t15-,21-,28-/m1/s1
InChIKeyKFZMMZGJJTWWCC-WCADHIDISA-N
MW450.52 g/mol
LogP5.32
Rot. Bonds3

About (5aR,6R,9aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile

(5aR,6R,9aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile (PubChem CID 135131714) has the molecular formula C28H23FN4O and a molecular weight of 450.52 g/mol. Its IUPAC name is (5aR,6R,9aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile
PubChem CID135131714
Molecular FormulaC28H23FN4O
Molecular Weight450.52 g/mol
Exact Mass450.19
IUPAC Name(5aR,6R,9aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3C[C@H]12
InChIInChI=1S/C28H23FN4O/c1-15-21-12-20-24(19-5-3-4-6-22(19)29)32-27(17-9-10-31-23(11-17)16-7-8-16)33-26(20)28(21,2)13-18(14-30)25(15)34/h3-6,9-11,13,15-16,21H,7-8,12H2,1-2H3/t15-,21-,28-/m1/s1
InChIKeyKFZMMZGJJTWWCC-WCADHIDISA-N
XLogP5.32
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aR,6R,9aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile (CID 135131714) is (5aR,6R,9aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3C[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile?
The InChIKey is KFZMMZGJJTWWCC-WCADHIDISA-N. The full InChI is InChI=1S/C28H23FN4O/c1-15-21-12-20-24(19-5-3-4-6-22(19)29)32-27(17-9-10-31-23(11-17)16-7-8-16)33-26(20)28(21,2)13-18(14-30)25(15)34/h3-6,9-11,13,15-16,21H,7-8,12H2,1-2H3/t15-,21-,28-/m1/s1.
What are the key properties of (5aR,6R,9aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile?
(5aR,6R,9aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile has a molecular weight of 450.52 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile is sourced from PubChem (CID 135131714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).