2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-hydroxyazepan-1-yl)-6-[6-methyl-5-(trifluoromethoxy)-1H-indazol-4-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

C29H34F3N7O4 — CID 177203266

IUPAC2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-hydroxyazepan-1-yl)-6-[6-methyl-5-(trifluoromethoxy)-1H-indazol-4-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCc1cc2[nH]ncc2c(N2Cc3nc(OCC45CCCN4CCC5)nc(N4CCCC(O)CC4)c3C2=O)c1OC(F)(F)F
InChIInChI=1S/C29H34F3N7O4/c1-17-13-20-19(14-33-36-20)23(24(17)43-29(30,31)32)39-15-21-22(26(39)41)25(37-9-2-5-18(40)6-12-37)35-27(34-21)42-16-28-7-3-10-38(28)11-4-8-28/h13-14,18,40H,2-12,15-16H2,1H3,(H,33,36)
InChIKeySFDSGUISOTVUJB-UHFFFAOYSA-N
MW601.63 g/mol
LogP4.08
Rot. Bonds6

About 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-hydroxyazepan-1-yl)-6-[6-methyl-5-(trifluoromethoxy)-1H-indazol-4-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-hydroxyazepan-1-yl)-6-[6-methyl-5-(trifluoromethoxy)-1H-indazol-4-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 177203266) has the molecular formula C29H34F3N7O4 and a molecular weight of 601.63 g/mol. Its IUPAC name is 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-hydroxyazepan-1-yl)-6-[6-methyl-5-(trifluoromethoxy)-1H-indazol-4-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-hydroxyazepan-1-yl)-6-[6-methyl-5-(trifluoromethoxy)-1H-indazol-4-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID177203266
Molecular FormulaC29H34F3N7O4
Molecular Weight601.63 g/mol
Exact Mass601.26
IUPAC Name2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-hydroxyazepan-1-yl)-6-[6-methyl-5-(trifluoromethoxy)-1H-indazol-4-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCc1cc2[nH]ncc2c(N2Cc3nc(OCC45CCCN4CCC5)nc(N4CCCC(O)CC4)c3C2=O)c1OC(F)(F)F
InChIInChI=1S/C29H34F3N7O4/c1-17-13-20-19(14-33-36-20)23(24(17)43-29(30,31)32)39-15-21-22(26(39)41)25(37-9-2-5-18(40)6-12-37)35-27(34-21)42-16-28-7-3-10-38(28)11-4-8-28/h13-14,18,40H,2-12,15-16H2,1H3,(H,33,36)
InChIKeySFDSGUISOTVUJB-UHFFFAOYSA-N
XLogP4.08
TPSA119.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.63
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-hydroxyazepan-1-yl)-6-[6-methyl-5-(trifluoromethoxy)-1H-indazol-4-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one with MolForge

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Related Compounds

2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(6-methyl-5-propan-2-yl-1H-indazol-4-yl)-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650773
6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-4-hydroxyazepan-1-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 177203156
6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxyazepan-1-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 177203178
30-fluoro-24-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-5,6,16,21,23,25,29-heptazaheptacyclo[24.3.1.117,21.02,10.03,7.011,13.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaene
CID 177330375
ethyl N-[1-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(6-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 177330443
6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650587
(5R)-9-[6-chloro-7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
CID 169126343
4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(5,6-dimethyl-1H-indazol-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 176991810
6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[6-methyl-5-(trifluoromethoxy)-1H-indazol-4-yl]quinazoline
CID 171769981
4-(azepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(3-hydroxynaphthalen-1-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650890
4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 176992019
2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[5-(hydroxymethyl)-2-(trifluoromethoxy)phenyl]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650690

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-hydroxyazepan-1-yl)-6-[6-methyl-5-(trifluoromethoxy)-1H-indazol-4-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-hydroxyazepan-1-yl)-6-[6-methyl-5-(trifluoromethoxy)-1H-indazol-4-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 177203266) is 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-hydroxyazepan-1-yl)-6-[6-methyl-5-(trifluoromethoxy)-1H-indazol-4-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-hydroxyazepan-1-yl)-6-[6-methyl-5-(trifluoromethoxy)-1H-indazol-4-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-hydroxyazepan-1-yl)-6-[6-methyl-5-(trifluoromethoxy)-1H-indazol-4-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is Cc1cc2[nH]ncc2c(N2Cc3nc(OCC45CCCN4CCC5)nc(N4CCCC(O)CC4)c3C2=O)c1OC(F)(F)F.
What is the InChIKey of 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-hydroxyazepan-1-yl)-6-[6-methyl-5-(trifluoromethoxy)-1H-indazol-4-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is SFDSGUISOTVUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7O4/c1-17-13-20-19(14-33-36-20)23(24(17)43-29(30,31)32)39-15-21-22(26(39)41)25(37-9-2-5-18(40)6-12-37)35-27(34-21)42-16-28-7-3-10-38(28)11-4-8-28/h13-14,18,40H,2-12,15-16H2,1H3,(H,33,36).
What are the key properties of 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-hydroxyazepan-1-yl)-6-[6-methyl-5-(trifluoromethoxy)-1H-indazol-4-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-hydroxyazepan-1-yl)-6-[6-methyl-5-(trifluoromethoxy)-1H-indazol-4-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 601.63 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4-hydroxyazepan-1-yl)-6-[6-methyl-5-(trifluoromethoxy)-1H-indazol-4-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 177203266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).