N-[3-cyclopropyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]adamantane-1-carboxamide

C25H31N5O2 — CID 135927380

IUPACN-[3-cyclopropyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]adamantane-1-carboxamide
SMILESO=C(Nc1cc(C2CC2)nn1-c1nc2c(c(=O)[nH]1)CCCC2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H31N5O2/c31-22-18-3-1-2-4-19(18)26-24(28-22)30-21(10-20(29-30)17-5-6-17)27-23(32)25-11-14-7-15(12-25)9-16(8-14)13-25/h10,14-17H,1-9,11-13H2,(H,27,32)(H,26,28,31)
InChIKeyPKNMVXXWCAAMOF-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.87
Rot. Bonds4

About N-[3-cyclopropyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]adamantane-1-carboxamide

N-[3-cyclopropyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]adamantane-1-carboxamide (PubChem CID 135927380) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-[3-cyclopropyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-cyclopropyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]adamantane-1-carboxamide
PubChem CID135927380
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC NameN-[3-cyclopropyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]adamantane-1-carboxamide
SMILESO=C(Nc1cc(C2CC2)nn1-c1nc2c(c(=O)[nH]1)CCCC2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H31N5O2/c31-22-18-3-1-2-4-19(18)26-24(28-22)30-21(10-20(29-30)17-5-6-17)27-23(32)25-11-14-7-15(12-25)9-16(8-14)13-25/h10,14-17H,1-9,11-13H2,(H,27,32)(H,26,28,31)
InChIKeyPKNMVXXWCAAMOF-UHFFFAOYSA-N
XLogP3.87
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyclopropyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]adamantane-1-carboxamide?
The IUPAC name of N-[3-cyclopropyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]adamantane-1-carboxamide (CID 135927380) is N-[3-cyclopropyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-cyclopropyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-cyclopropyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]adamantane-1-carboxamide is O=C(Nc1cc(C2CC2)nn1-c1nc2c(c(=O)[nH]1)CCCC2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[3-cyclopropyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]adamantane-1-carboxamide?
The InChIKey is PKNMVXXWCAAMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c31-22-18-3-1-2-4-19(18)26-24(28-22)30-21(10-20(29-30)17-5-6-17)27-23(32)25-11-14-7-15(12-25)9-16(8-14)13-25/h10,14-17H,1-9,11-13H2,(H,27,32)(H,26,28,31).
What are the key properties of N-[3-cyclopropyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]adamantane-1-carboxamide?
N-[3-cyclopropyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]adamantane-1-carboxamide has a molecular weight of 433.56 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyclopropyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]adamantane-1-carboxamide is sourced from PubChem (CID 135927380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).