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

C35H32F3N7O2 — CID 164535078

IUPAC5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(imidazo[1,2-a]pyridin-6-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCc5ccc6nccn6c5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C35H32F3N7O2/c1-2-24-27(37)6-5-21-12-23(46)13-25(29(21)24)31-30(38)32-26(16-40-31)33(41-15-20-4-7-28-39-9-11-44(28)17-20)43-34(42-32)47-19-35-8-3-10-45(35)18-22(36)14-35/h4-7,9,11-13,16-17,22,46H,2-3,8,10,14-15,18-19H2,1H3,(H,41,42,43)/t22-,35+/m1/s1
InChIKeyDOBKVAPMVFJCBT-DGOBPVDHSA-N
MW639.68 g/mol
LogP6.61
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-(imidazo[1,2-a]pyridin-6-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-(imidazo[1,2-a]pyridin-6-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 164535078) 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-(imidazo[1,2-a]pyridin-6-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-(imidazo[1,2-a]pyridin-6-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID164535078
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-(imidazo[1,2-a]pyridin-6-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCc5ccc6nccn6c5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C35H32F3N7O2/c1-2-24-27(37)6-5-21-12-23(46)13-25(29(21)24)31-30(38)32-26(16-40-31)33(41-15-20-4-7-28-39-9-11-44(28)17-20)43-34(42-32)47-19-35-8-3-10-45(35)18-22(36)14-35/h4-7,9,11-13,16-17,22,46H,2-3,8,10,14-15,18-19H2,1H3,(H,41,42,43)/t22-,35+/m1/s1
InChIKeyDOBKVAPMVFJCBT-DGOBPVDHSA-N
XLogP6.61
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.68
LogP ≤ 56.61
H-Bond Donors ≤ 52
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-(imidazo[1,2-a]pyridin-6-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-(imidazo[1,2-a]pyridin-6-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-(imidazo[1,2-a]pyridin-6-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 164535078) is 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(imidazo[1,2-a]pyridin-6-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-(imidazo[1,2-a]pyridin-6-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-(imidazo[1,2-a]pyridin-6-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCc5ccc6nccn6c5)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-(imidazo[1,2-a]pyridin-6-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is DOBKVAPMVFJCBT-DGOBPVDHSA-N. The full InChI is InChI=1S/C35H32F3N7O2/c1-2-24-27(37)6-5-21-12-23(46)13-25(29(21)24)31-30(38)32-26(16-40-31)33(41-15-20-4-7-28-39-9-11-44(28)17-20)43-34(42-32)47-19-35-8-3-10-45(35)18-22(36)14-35/h4-7,9,11-13,16-17,22,46H,2-3,8,10,14-15,18-19H2,1H3,(H,41,42,43)/t22-,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-(imidazo[1,2-a]pyridin-6-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-(imidazo[1,2-a]pyridin-6-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 639.68 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 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-(imidazo[1,2-a]pyridin-6-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 164535078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).