5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C35H32F3N7O2 — CID 164535024

IUPAC5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCc5c[nH]c6ncccc56)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C35H32F3N7O2/c1-2-23-27(37)7-6-19-11-22(46)12-25(28(19)23)30-29(38)31-26(16-40-30)33(42-15-20-14-41-32-24(20)5-3-9-39-32)44-34(43-31)47-18-35-8-4-10-45(35)17-21(36)13-35/h3,5-7,9,11-12,14,16,21,46H,2,4,8,10,13,15,17-18H2,1H3,(H,39,41)(H,42,43,44)/t21-,35+/m1/s1
InChIKeyFOUYYUSMVACBEW-QGFSVNGOSA-N
MW639.68 g/mol
LogP6.83
Rot. Bonds8

About 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 164535024) has the molecular formula C35H32F3N7O2 and a molecular weight of 639.68 g/mol. Its IUPAC name is 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID164535024
Molecular FormulaC35H32F3N7O2
Molecular Weight639.68 g/mol
Exact Mass639.26
IUPAC Name5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCc5c[nH]c6ncccc56)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C35H32F3N7O2/c1-2-23-27(37)7-6-19-11-22(46)12-25(28(19)23)30-29(38)31-26(16-40-30)33(42-15-20-14-41-32-24(20)5-3-9-39-32)44-34(43-31)47-18-35-8-4-10-45(35)17-21(36)13-35/h3,5-7,9,11-12,14,16,21,46H,2,4,8,10,13,15,17-18H2,1H3,(H,39,41)(H,42,43,44)/t21-,35+/m1/s1
InChIKeyFOUYYUSMVACBEW-QGFSVNGOSA-N
XLogP6.83
TPSA112.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.68
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The IUPAC name of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 164535024) is 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The canonical SMILES for 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCc5c[nH]c6ncccc56)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is FOUYYUSMVACBEW-QGFSVNGOSA-N. The full InChI is InChI=1S/C35H32F3N7O2/c1-2-23-27(37)7-6-19-11-22(46)12-25(28(19)23)30-29(38)31-26(16-40-30)33(42-15-20-14-41-32-24(20)5-3-9-39-32)44-34(43-31)47-18-35-8-4-10-45(35)17-21(36)13-35/h3,5-7,9,11-12,14,16,21,46H,2,4,8,10,13,15,17-18H2,1H3,(H,39,41)(H,42,43,44)/t21-,35+/m1/s1.
What are the key properties of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 639.68 g/mol, XLogP of 6.83, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 164535024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).