2-(7-ethyl-3,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl)-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine

C24H29FN6 — CID 170058909

IUPAC2-(7-ethyl-3,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl)-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine
SMILESCCC1=C(c2ncc(NC3CN(CCCF)C3)cn2)c2ccc3[nH]ncc3c2CCC1
InChIInChI=1S/C24H29FN6/c1-2-16-5-3-6-19-20(7-8-22-21(19)13-28-30-22)23(16)24-26-11-17(12-27-24)29-18-14-31(15-18)10-4-9-25/h7-8,11-13,18,29H,2-6,9-10,14-15H2,1H3,(H,28,30)
InChIKeyZLAFZHIWJOZKNQ-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.36
Rot. Bonds7

About 2-(7-ethyl-3,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl)-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine

2-(7-ethyl-3,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl)-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine (PubChem CID 170058909) has the molecular formula C24H29FN6 and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-(7-ethyl-3,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl)-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine.

Molecular Properties

Compound Name2-(7-ethyl-3,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl)-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine
PubChem CID170058909
Molecular FormulaC24H29FN6
Molecular Weight420.54 g/mol
Exact Mass420.24
IUPAC Name2-(7-ethyl-3,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl)-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine
SMILESCCC1=C(c2ncc(NC3CN(CCCF)C3)cn2)c2ccc3[nH]ncc3c2CCC1
InChIInChI=1S/C24H29FN6/c1-2-16-5-3-6-19-20(7-8-22-21(19)13-28-30-22)23(16)24-26-11-17(12-27-24)29-18-14-31(15-18)10-4-9-25/h7-8,11-13,18,29H,2-6,9-10,14-15H2,1H3,(H,28,30)
InChIKeyZLAFZHIWJOZKNQ-UHFFFAOYSA-N
XLogP4.36
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S)-7-(2-fluoropropyl)-8,8-dimethyl-6,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine
CID 134477427
1-(3-fluoropropyl)-N-[4-[(6R,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]azetidin-3-amine
CID 134458798
5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrazin-2-amine
CID 134453554
N-[4-[7-(3-chloro-2-methylphenyl)-3,8,9,10-tetrahydrocyclohepta[e]indol-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
CID 171065485
N-[1-(3-fluoropropyl)azetidin-3-yl]-5-[(6S)-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrazin-2-amine
CID 146518517
6-[(6S,8R)-5-fluoro-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
CID 162647586
6-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-N-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]pyridin-3-amine
CID 146479388
N-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine
CID 134453506
N-[4-[(8R)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-1-(3-fluoropropyl)azetidin-3-amine
CID 139374273
N-[1-(3-fluoropropyl)pyrrolidin-3-yl]-5-[1-fluoro-7-(2,2,2-trifluoroethyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]pyrazin-2-amine
CID 166931001
(3R)-N-[3,5-dichloro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 164855363
N-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-iodopropyl)azetidin-3-amine
CID 134477456

Frequently Asked Questions

What is the IUPAC name of 2-(7-ethyl-3,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl)-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine?
The IUPAC name of 2-(7-ethyl-3,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl)-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine (CID 170058909) is 2-(7-ethyl-3,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl)-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine.
What is the SMILES notation for 2-(7-ethyl-3,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl)-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine?
The canonical SMILES for 2-(7-ethyl-3,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl)-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine is CCC1=C(c2ncc(NC3CN(CCCF)C3)cn2)c2ccc3[nH]ncc3c2CCC1.
What is the InChIKey of 2-(7-ethyl-3,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl)-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine?
The InChIKey is ZLAFZHIWJOZKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6/c1-2-16-5-3-6-19-20(7-8-22-21(19)13-28-30-22)23(16)24-26-11-17(12-27-24)29-18-14-31(15-18)10-4-9-25/h7-8,11-13,18,29H,2-6,9-10,14-15H2,1H3,(H,28,30).
What are the key properties of 2-(7-ethyl-3,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl)-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine?
2-(7-ethyl-3,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl)-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine has a molecular weight of 420.54 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethyl-3,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl)-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-5-amine is sourced from PubChem (CID 170058909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).