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

C29H35ClFN5O4 — CID 177203156

IUPAC6-(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
SMILESO=C1c2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCC[C@H](O)CC2)CN1c1cc(O)cc(Cl)c1C1CC1
InChIInChI=1S/C29H35ClFN5O4/c30-21-11-20(38)12-23(24(21)17-4-5-17)36-15-22-25(27(36)39)26(34-8-1-3-19(37)6-10-34)33-28(32-22)40-16-29-7-2-9-35(29)14-18(31)13-29/h11-12,17-19,37-38H,1-10,13-16H2/t18-,19+,29+/m1/s1
InChIKeyIBGCRIUGQKNAEF-ZPJKGSQLSA-N
MW572.08 g/mol
LogP4.18
Rot. Bonds6

About 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

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 (PubChem CID 177203156) has the molecular formula C29H35ClFN5O4 and a molecular weight of 572.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID177203156
Molecular FormulaC29H35ClFN5O4
Molecular Weight572.08 g/mol
Exact Mass571.24
IUPAC Name6-(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
SMILESO=C1c2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCC[C@H](O)CC2)CN1c1cc(O)cc(Cl)c1C1CC1
InChIInChI=1S/C29H35ClFN5O4/c30-21-11-20(38)12-23(24(21)17-4-5-17)36-15-22-25(27(36)39)26(34-8-1-3-19(37)6-10-34)33-28(32-22)40-16-29-7-2-9-35(29)14-18(31)13-29/h11-12,17-19,37-38H,1-10,13-16H2/t18-,19+,29+/m1/s1
InChIKeyIBGCRIUGQKNAEF-ZPJKGSQLSA-N
XLogP4.18
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.08
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[5-hydroxy-2-(trifluoromethyl)phenyl]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650881
6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-hydroxy-4-methylazepan-1-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650563
6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-thiazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650572
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
6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(hydroxymethyl)azepan-1-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 177203216
1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carbonitrile
CID 171650963
6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650453
6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650755
2-[(3R)-1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]azepan-3-yl]acetonitrile
CID 177203299
4-[8-(2,2-difluorocyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650946
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCC[C@H](O)CC2)CN1c1cc(O)cc(Cl)c1C1CC1.
What is the InChIKey of 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?
The InChIKey is IBGCRIUGQKNAEF-ZPJKGSQLSA-N. The full InChI is InChI=1S/C29H35ClFN5O4/c30-21-11-20(38)12-23(24(21)17-4-5-17)36-15-22-25(27(36)39)26(34-8-1-3-19(37)6-10-34)33-28(32-22)40-16-29-7-2-9-35(29)14-18(31)13-29/h11-12,17-19,37-38H,1-10,13-16H2/t18-,19+,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 572.08 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177203156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).