2-(3,5-dimethoxyphenyl)-9-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline

C26H29N7O2 — CID 656020

IUPAC2-(3,5-dimethoxyphenyl)-9-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
SMILESCOc1cc(OC)cc(-c2cc3nc4c(c(N5CCN(c6ncccn6)CC5)n3n2)CCCC4)c1
InChIInChI=1S/C26H29N7O2/c1-34-19-14-18(15-20(16-19)35-2)23-17-24-29-22-7-4-3-6-21(22)25(33(24)30-23)31-10-12-32(13-11-31)26-27-8-5-9-28-26/h5,8-9,14-17H,3-4,6-7,10-13H2,1-2H3
InChIKeyMACDCXZQLSVOPQ-UHFFFAOYSA-N
MW471.57 g/mol
LogP3.41
Rot. Bonds5

About 2-(3,5-dimethoxyphenyl)-9-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline

2-(3,5-dimethoxyphenyl)-9-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline (PubChem CID 656020) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-9-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-9-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
PubChem CID656020
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Name2-(3,5-dimethoxyphenyl)-9-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
SMILESCOc1cc(OC)cc(-c2cc3nc4c(c(N5CCN(c6ncccn6)CC5)n3n2)CCCC4)c1
InChIInChI=1S/C26H29N7O2/c1-34-19-14-18(15-20(16-19)35-2)23-17-24-29-22-7-4-3-6-21(22)25(33(24)30-23)31-10-12-32(13-11-31)26-27-8-5-9-28-26/h5,8-9,14-17H,3-4,6-7,10-13H2,1-2H3
InChIKeyMACDCXZQLSVOPQ-UHFFFAOYSA-N
XLogP3.41
TPSA80.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-9-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-9-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline (CID 656020) is 2-(3,5-dimethoxyphenyl)-9-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-9-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-9-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline is COc1cc(OC)cc(-c2cc3nc4c(c(N5CCN(c6ncccn6)CC5)n3n2)CCCC4)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-9-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline?
The InChIKey is MACDCXZQLSVOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-34-19-14-18(15-20(16-19)35-2)23-17-24-29-22-7-4-3-6-21(22)25(33(24)30-23)31-10-12-32(13-11-31)26-27-8-5-9-28-26/h5,8-9,14-17H,3-4,6-7,10-13H2,1-2H3.
What are the key properties of 2-(3,5-dimethoxyphenyl)-9-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline?
2-(3,5-dimethoxyphenyl)-9-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline has a molecular weight of 471.57 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-9-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline is sourced from PubChem (CID 656020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).