[(10aR)-2,10a-dimethyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone

C20H22N6O — CID 110223102

IUPAC[(10aR)-2,10a-dimethyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
SMILESCc1ncc2c(n1)[C@]1(C)CCCN(C(=O)c3cnn4cccnc34)C1CC2
InChIInChI=1S/C20H22N6O/c1-13-22-11-14-5-6-16-20(2,17(14)24-13)7-3-9-25(16)19(27)15-12-23-26-10-4-8-21-18(15)26/h4,8,10-12,16H,3,5-7,9H2,1-2H3/t16?,20-/m1/s1
InChIKeyIFBBEHNVRKINAE-OTOKDRCRSA-N
MW362.44 g/mol
LogP2.34
Rot. Bonds1

About [(10aR)-2,10a-dimethyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone

[(10aR)-2,10a-dimethyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone (PubChem CID 110223102) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is [(10aR)-2,10a-dimethyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone.

Molecular Properties

Compound Name[(10aR)-2,10a-dimethyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
PubChem CID110223102
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name[(10aR)-2,10a-dimethyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
SMILESCc1ncc2c(n1)[C@]1(C)CCCN(C(=O)c3cnn4cccnc34)C1CC2
InChIInChI=1S/C20H22N6O/c1-13-22-11-14-5-6-16-20(2,17(14)24-13)7-3-9-25(16)19(27)15-12-23-26-10-4-8-21-18(15)26/h4,8,10-12,16H,3,5-7,9H2,1-2H3/t16?,20-/m1/s1
InChIKeyIFBBEHNVRKINAE-OTOKDRCRSA-N
XLogP2.34
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(10aR)-2,10a-dimethyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone with MolForge

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Related Compounds

[(2S)-2-propan-2-ylpyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 129369364
3-[(10aR)-2,10a-dimethyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazoline-7-carbonyl]-5,8-dimethoxy-1H-quinolin-4-one
CID 110223110
[(2R)-2-(6-methylpyrazin-2-yl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 124956541
[(2R)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 124982655
1-[(10aR)-2,10a-dimethyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one
CID 110244839
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 20895587
[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 97018374
pyrazolo[1,5-a]pyrimidin-3-yl-(2-pyrazolo[1,5-a]pyrimidin-5-ylpiperidin-1-yl)methanone
CID 110118394
[3-(6-methylpyrazin-2-yl)piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 127246156
[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 110108393
(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 95857145
ethane;1-pyrazolo[1,5-a]pyrimidin-3-ylethanone
CID 91104664

Frequently Asked Questions

What is the IUPAC name of [(10aR)-2,10a-dimethyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The IUPAC name of [(10aR)-2,10a-dimethyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone (CID 110223102) is [(10aR)-2,10a-dimethyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone.
What is the SMILES notation for [(10aR)-2,10a-dimethyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The canonical SMILES for [(10aR)-2,10a-dimethyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone is Cc1ncc2c(n1)[C@]1(C)CCCN(C(=O)c3cnn4cccnc34)C1CC2.
What is the InChIKey of [(10aR)-2,10a-dimethyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The InChIKey is IFBBEHNVRKINAE-OTOKDRCRSA-N. The full InChI is InChI=1S/C20H22N6O/c1-13-22-11-14-5-6-16-20(2,17(14)24-13)7-3-9-25(16)19(27)15-12-23-26-10-4-8-21-18(15)26/h4,8,10-12,16H,3,5-7,9H2,1-2H3/t16?,20-/m1/s1.
What are the key properties of [(10aR)-2,10a-dimethyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
[(10aR)-2,10a-dimethyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone has a molecular weight of 362.44 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(10aR)-2,10a-dimethyl-5,6,6a,8,9,10-hexahydropyrido[2,3-h]quinazolin-7-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone is sourced from PubChem (CID 110223102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).