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

C31H35F2N5O3S — CID 171650572

IUPAC6-(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
SMILESCCc1c(F)ccc2cc(O)cc(N3Cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CCCSCC5)c4C3=O)c12
InChIInChI=1S/C31H35F2N5O3S/c1-2-22-23(33)6-5-19-13-21(39)14-25(26(19)22)38-17-24-27(29(38)40)28(36-8-4-11-42-12-10-36)35-30(34-24)41-18-31-7-3-9-37(31)16-20(32)15-31/h5-6,13-14,20,39H,2-4,7-12,15-18H2,1H3/t20-,31+/m1/s1
InChIKeyQWXJYAPYRKCUIQ-QJWGWKRISA-N
MW595.72 g/mol
LogP5.10
Rot. Bonds6

About 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

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 (PubChem CID 171650572) has the molecular formula C31H35F2N5O3S and a molecular weight of 595.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID171650572
Molecular FormulaC31H35F2N5O3S
Molecular Weight595.72 g/mol
Exact Mass595.24
IUPAC Name6-(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
SMILESCCc1c(F)ccc2cc(O)cc(N3Cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CCCSCC5)c4C3=O)c12
InChIInChI=1S/C31H35F2N5O3S/c1-2-22-23(33)6-5-19-13-21(39)14-25(26(19)22)38-17-24-27(29(38)40)28(36-8-4-11-42-12-10-36)35-30(34-24)41-18-31-7-3-9-37(31)16-20(32)15-31/h5-6,13-14,20,39H,2-4,7-12,15-18H2,1H3/t20-,31+/m1/s1
InChIKeyQWXJYAPYRKCUIQ-QJWGWKRISA-N
XLogP5.10
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.72
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(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
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
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
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
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
4-[cyclopropyl(ethyl)amino]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650584
2-[(1-aminocyclobutyl)methoxy]-4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 177203276
5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol
CID 176889989
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CCCSCC5)c4C3=O)c12.
What is the InChIKey of 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?
The InChIKey is QWXJYAPYRKCUIQ-QJWGWKRISA-N. The full InChI is InChI=1S/C31H35F2N5O3S/c1-2-22-23(33)6-5-19-13-21(39)14-25(26(19)22)38-17-24-27(29(38)40)28(36-8-4-11-42-12-10-36)35-30(34-24)41-18-31-7-3-9-37(31)16-20(32)15-31/h5-6,13-14,20,39H,2-4,7-12,15-18H2,1H3/t20-,31+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 595.72 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171650572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).