2-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one

C25H26N6O — CID 158965591

IUPAC2-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESCc1cccc([C@@H](C)Nc2nc(C)nc3cc(C)c(-c4cc5n(n4)CCC(=O)N5)cc23)c1
InChIInChI=1S/C25H26N6O/c1-14-6-5-7-18(10-14)16(3)26-25-20-12-19(15(2)11-21(20)27-17(4)28-25)22-13-23-29-24(32)8-9-31(23)30-22/h5-7,10-13,16H,8-9H2,1-4H3,(H,29,32)(H,26,27,28)/t16-/m1/s1
InChIKeyJNDUAIAASPNOOX-MRXNPFEDSA-N
MW426.52 g/mol
LogP4.93
Rot. Bonds4

About 2-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one

2-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 158965591) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID158965591
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name2-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESCc1cccc([C@@H](C)Nc2nc(C)nc3cc(C)c(-c4cc5n(n4)CCC(=O)N5)cc23)c1
InChIInChI=1S/C25H26N6O/c1-14-6-5-7-18(10-14)16(3)26-25-20-12-19(15(2)11-21(20)27-17(4)28-25)22-13-23-29-24(32)8-9-31(23)30-22/h5-7,10-13,16H,8-9H2,1-4H3,(H,29,32)(H,26,27,28)/t16-/m1/s1
InChIKeyJNDUAIAASPNOOX-MRXNPFEDSA-N
XLogP4.93
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 2-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 158965591) is 2-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 2-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 2-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one is Cc1cccc([C@@H](C)Nc2nc(C)nc3cc(C)c(-c4cc5n(n4)CCC(=O)N5)cc23)c1.
What is the InChIKey of 2-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is JNDUAIAASPNOOX-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26N6O/c1-14-6-5-7-18(10-14)16(3)26-25-20-12-19(15(2)11-21(20)27-17(4)28-25)22-13-23-29-24(32)8-9-31(23)30-22/h5-7,10-13,16H,8-9H2,1-4H3,(H,29,32)(H,26,27,28)/t16-/m1/s1.
What are the key properties of 2-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one?
2-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 426.52 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 158965591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).