6-amino-4-(4-morpholin-4-ylphenyl)-1,3-di(propan-2-yl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C23H29N5O2 — CID 135138621

IUPAC6-amino-4-(4-morpholin-4-ylphenyl)-1,3-di(propan-2-yl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCC(C)c1nn(C(C)C)c2c1C(c1ccc(N3CCOCC3)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C23H29N5O2/c1-14(2)21-20-19(16-5-7-17(8-6-16)27-9-11-29-12-10-27)18(13-24)22(25)30-23(20)28(26-21)15(3)4/h5-8,14-15,19H,9-12,25H2,1-4H3
InChIKeyVPVIZCJZCDRIDM-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.64
Rot. Bonds4

About 6-amino-4-(4-morpholin-4-ylphenyl)-1,3-di(propan-2-yl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-4-(4-morpholin-4-ylphenyl)-1,3-di(propan-2-yl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 135138621) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 6-amino-4-(4-morpholin-4-ylphenyl)-1,3-di(propan-2-yl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(4-morpholin-4-ylphenyl)-1,3-di(propan-2-yl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID135138621
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name6-amino-4-(4-morpholin-4-ylphenyl)-1,3-di(propan-2-yl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCC(C)c1nn(C(C)C)c2c1C(c1ccc(N3CCOCC3)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C23H29N5O2/c1-14(2)21-20-19(16-5-7-17(8-6-16)27-9-11-29-12-10-27)18(13-24)22(25)30-23(20)28(26-21)15(3)4/h5-8,14-15,19H,9-12,25H2,1-4H3
InChIKeyVPVIZCJZCDRIDM-UHFFFAOYSA-N
XLogP3.64
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(4-morpholin-4-ylphenyl)-1,3-di(propan-2-yl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(4-morpholin-4-ylphenyl)-1,3-di(propan-2-yl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 135138621) is 6-amino-4-(4-morpholin-4-ylphenyl)-1,3-di(propan-2-yl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(4-morpholin-4-ylphenyl)-1,3-di(propan-2-yl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(4-morpholin-4-ylphenyl)-1,3-di(propan-2-yl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is CC(C)c1nn(C(C)C)c2c1C(c1ccc(N3CCOCC3)cc1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-4-(4-morpholin-4-ylphenyl)-1,3-di(propan-2-yl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is VPVIZCJZCDRIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-14(2)21-20-19(16-5-7-17(8-6-16)27-9-11-29-12-10-27)18(13-24)22(25)30-23(20)28(26-21)15(3)4/h5-8,14-15,19H,9-12,25H2,1-4H3.
What are the key properties of 6-amino-4-(4-morpholin-4-ylphenyl)-1,3-di(propan-2-yl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-4-(4-morpholin-4-ylphenyl)-1,3-di(propan-2-yl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 407.52 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(4-morpholin-4-ylphenyl)-1,3-di(propan-2-yl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 135138621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).