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

C34H31F3N8O2 — CID 164535326

IUPAC5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(7H-pyrrolo[2,3-d]pyrimidin-2-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCc5ncc6cc[nH]c6n5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C34H31F3N8O2/c1-2-22-25(36)5-4-18-10-21(46)11-23(27(18)22)29-28(37)30-24(14-40-29)32(41-15-26-39-13-19-6-8-38-31(19)42-26)44-33(43-30)47-17-34-7-3-9-45(34)16-20(35)12-34/h4-6,8,10-11,13-14,20,46H,2-3,7,9,12,15-17H2,1H3,(H,38,39,42)(H,41,43,44)/t20-,34+/m1/s1
InChIKeyWCIWXDLSIICCOJ-JJVXONKQSA-N
MW640.67 g/mol
LogP6.23
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-(7H-pyrrolo[2,3-d]pyrimidin-2-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-(7H-pyrrolo[2,3-d]pyrimidin-2-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 164535326) has the molecular formula C34H31F3N8O2 and a molecular weight of 640.67 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-(7H-pyrrolo[2,3-d]pyrimidin-2-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-(7H-pyrrolo[2,3-d]pyrimidin-2-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID164535326
Molecular FormulaC34H31F3N8O2
Molecular Weight640.67 g/mol
Exact Mass640.25
IUPAC Name5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(7H-pyrrolo[2,3-d]pyrimidin-2-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCc5ncc6cc[nH]c6n5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C34H31F3N8O2/c1-2-22-25(36)5-4-18-10-21(46)11-23(27(18)22)29-28(37)30-24(14-40-29)32(41-15-26-39-13-19-6-8-38-31(19)42-26)44-33(43-30)47-17-34-7-3-9-45(34)16-20(35)12-34/h4-6,8,10-11,13-14,20,46H,2-3,7,9,12,15-17H2,1H3,(H,38,39,42)(H,41,43,44)/t20-,34+/m1/s1
InChIKeyWCIWXDLSIICCOJ-JJVXONKQSA-N
XLogP6.23
TPSA124.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.67
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(7H-pyrrolo[2,3-d]pyrimidin-2-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-(7H-pyrrolo[2,3-d]pyrimidin-2-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-(7H-pyrrolo[2,3-d]pyrimidin-2-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 164535326) is 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(7H-pyrrolo[2,3-d]pyrimidin-2-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-(7H-pyrrolo[2,3-d]pyrimidin-2-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-(7H-pyrrolo[2,3-d]pyrimidin-2-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCc5ncc6cc[nH]c6n5)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-(7H-pyrrolo[2,3-d]pyrimidin-2-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is WCIWXDLSIICCOJ-JJVXONKQSA-N. The full InChI is InChI=1S/C34H31F3N8O2/c1-2-22-25(36)5-4-18-10-21(46)11-23(27(18)22)29-28(37)30-24(14-40-29)32(41-15-26-39-13-19-6-8-38-31(19)42-26)44-33(43-30)47-17-34-7-3-9-45(34)16-20(35)12-34/h4-6,8,10-11,13-14,20,46H,2-3,7,9,12,15-17H2,1H3,(H,38,39,42)(H,41,43,44)/t20-,34+/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-(7H-pyrrolo[2,3-d]pyrimidin-2-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-(7H-pyrrolo[2,3-d]pyrimidin-2-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 640.67 g/mol, XLogP of 6.23, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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-(7H-pyrrolo[2,3-d]pyrimidin-2-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 164535326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).