(2R)-4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)morpholine

C26H27N7O — CID 166122963

IUPAC(2R)-4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)morpholine
SMILESCc1nc2nc(N3CCO[C@H](c4cnn(C5CC5)c4)C3)nc(-c3ccc4c(c3)CC4)c2nc1C
InChIInChI=1S/C26H27N7O/c1-15-16(2)29-25-24(28-15)23(19-6-4-17-3-5-18(17)11-19)30-26(31-25)32-9-10-34-22(14-32)20-12-27-33(13-20)21-7-8-21/h4,6,11-13,21-22H,3,5,7-10,14H2,1-2H3/t22-/m0/s1
InChIKeyGEHIMIOSQUPWAG-QFIPXVFZSA-N
MW453.55 g/mol
LogP3.91
Rot. Bonds4

About (2R)-4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)morpholine

(2R)-4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)morpholine (PubChem CID 166122963) has the molecular formula C26H27N7O and a molecular weight of 453.55 g/mol. Its IUPAC name is (2R)-4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)morpholine.

Molecular Properties

Compound Name(2R)-4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)morpholine
PubChem CID166122963
Molecular FormulaC26H27N7O
Molecular Weight453.55 g/mol
Exact Mass453.23
IUPAC Name(2R)-4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)morpholine
SMILESCc1nc2nc(N3CCO[C@H](c4cnn(C5CC5)c4)C3)nc(-c3ccc4c(c3)CC4)c2nc1C
InChIInChI=1S/C26H27N7O/c1-15-16(2)29-25-24(28-15)23(19-6-4-17-3-5-18(17)11-19)30-26(31-25)32-9-10-34-22(14-32)20-12-27-33(13-20)21-7-8-21/h4,6,11-13,21-22H,3,5,7-10,14H2,1-2H3/t22-/m0/s1
InChIKeyGEHIMIOSQUPWAG-QFIPXVFZSA-N
XLogP3.91
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2R)-4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)morpholine?
The IUPAC name of (2R)-4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)morpholine (CID 166122963) is (2R)-4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)morpholine.
What is the SMILES notation for (2R)-4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)morpholine?
The canonical SMILES for (2R)-4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)morpholine is Cc1nc2nc(N3CCO[C@H](c4cnn(C5CC5)c4)C3)nc(-c3ccc4c(c3)CC4)c2nc1C.
What is the InChIKey of (2R)-4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)morpholine?
The InChIKey is GEHIMIOSQUPWAG-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27N7O/c1-15-16(2)29-25-24(28-15)23(19-6-4-17-3-5-18(17)11-19)30-26(31-25)32-9-10-34-22(14-32)20-12-27-33(13-20)21-7-8-21/h4,6,11-13,21-22H,3,5,7-10,14H2,1-2H3/t22-/m0/s1.
What are the key properties of (2R)-4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)morpholine?
(2R)-4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)morpholine has a molecular weight of 453.55 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)morpholine is sourced from PubChem (CID 166122963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).