3-(2,5-difluorophenyl)-2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine

C23H21F2N5 — CID 178068106

IUPAC3-(2,5-difluorophenyl)-2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
SMILESCc1nn2c(NCc3ccccn3)c3c(nc2c1-c1cc(F)ccc1F)CCCC3
InChIInChI=1S/C23H21F2N5/c1-14-21(18-12-15(24)9-10-19(18)25)23-28-20-8-3-2-7-17(20)22(30(23)29-14)27-13-16-6-4-5-11-26-16/h4-6,9-12,27H,2-3,7-8,13H2,1H3
InChIKeyKOLZUKHIFFSVNF-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.87
Rot. Bonds4

About 3-(2,5-difluorophenyl)-2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine

3-(2,5-difluorophenyl)-2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine (PubChem CID 178068106) has the molecular formula C23H21F2N5 and a molecular weight of 405.45 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
PubChem CID178068106
Molecular FormulaC23H21F2N5
Molecular Weight405.45 g/mol
Exact Mass405.18
IUPAC Name3-(2,5-difluorophenyl)-2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
SMILESCc1nn2c(NCc3ccccn3)c3c(nc2c1-c1cc(F)ccc1F)CCCC3
InChIInChI=1S/C23H21F2N5/c1-14-21(18-12-15(24)9-10-19(18)25)23-28-20-8-3-2-7-17(20)22(30(23)29-14)27-13-16-6-4-5-11-26-16/h4-6,9-12,27H,2-3,7-8,13H2,1H3
InChIKeyKOLZUKHIFFSVNF-UHFFFAOYSA-N
XLogP4.87
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-(4-methylphenyl)-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
CID 178068101
2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
CID 50800618
3-(4-fluorophenyl)-2-methyl-N-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
CID 178068096
2-chloro-10-(2-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 82274863
3-(4-methoxy-2-methylphenyl)-2-methyl-N-pentyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
CID 67393740
10-(4-chloro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
CID 68707036
N-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
CID 50800751
3-[(2-methyl-3-thiophen-2-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)amino]propan-1-ol
CID 16668170
N-(2-ethylbutyl)-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 22178069
11-(4-methylphenyl)-N-(2-pyridin-2-ylethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 1441157
10-(4-methoxy-2-methylphenyl)-11-methyl-N-(2-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 10157720
3-(4-methoxy-2-methylphenyl)-2-methyl-N-pentan-3-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
CID 22177772

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)-2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine?
The IUPAC name of 3-(2,5-difluorophenyl)-2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine (CID 178068106) is 3-(2,5-difluorophenyl)-2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine.
What is the SMILES notation for 3-(2,5-difluorophenyl)-2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine?
The canonical SMILES for 3-(2,5-difluorophenyl)-2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine is Cc1nn2c(NCc3ccccn3)c3c(nc2c1-c1cc(F)ccc1F)CCCC3.
What is the InChIKey of 3-(2,5-difluorophenyl)-2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine?
The InChIKey is KOLZUKHIFFSVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5/c1-14-21(18-12-15(24)9-10-19(18)25)23-28-20-8-3-2-7-17(20)22(30(23)29-14)27-13-16-6-4-5-11-26-16/h4-6,9-12,27H,2-3,7-8,13H2,1H3.
What are the key properties of 3-(2,5-difluorophenyl)-2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine?
3-(2,5-difluorophenyl)-2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine has a molecular weight of 405.45 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)-2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine is sourced from PubChem (CID 178068106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).