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

C31H30F3N7O2 — CID 164535520

IUPAC5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1H-imidazol-2-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCc5ncc[nH]5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C31H30F3N7O2/c1-2-20-23(33)5-4-17-10-19(42)11-21(25(17)20)27-26(34)28-22(13-37-27)29(38-14-24-35-7-8-36-24)40-30(39-28)43-16-31-6-3-9-41(31)15-18(32)12-31/h4-5,7-8,10-11,13,18,42H,2-3,6,9,12,14-16H2,1H3,(H,35,36)(H,38,39,40)/t18-,31+/m1/s1
InChIKeySKTNNYICSKMFLT-OKXSDPAFSA-N
MW589.62 g/mol
LogP5.68
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-imidazol-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-(1H-imidazol-2-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 164535520) has the molecular formula C31H30F3N7O2 and a molecular weight of 589.62 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-imidazol-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-(1H-imidazol-2-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID164535520
Molecular FormulaC31H30F3N7O2
Molecular Weight589.62 g/mol
Exact Mass589.24
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-imidazol-2-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCc5ncc[nH]5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C31H30F3N7O2/c1-2-20-23(33)5-4-17-10-19(42)11-21(25(17)20)27-26(34)28-22(13-37-27)29(38-14-24-35-7-8-36-24)40-30(39-28)43-16-31-6-3-9-41(31)15-18(32)12-31/h4-5,7-8,10-11,13,18,42H,2-3,6,9,12,14-16H2,1H3,(H,35,36)(H,38,39,40)/t18-,31+/m1/s1
InChIKeySKTNNYICSKMFLT-OKXSDPAFSA-N
XLogP5.68
TPSA112.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.62
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-imidazol-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-(1H-imidazol-2-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 164535520) 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-imidazol-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-(1H-imidazol-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-(1H-imidazol-2-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCc5ncc[nH]5)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-imidazol-2-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is SKTNNYICSKMFLT-OKXSDPAFSA-N. The full InChI is InChI=1S/C31H30F3N7O2/c1-2-20-23(33)5-4-17-10-19(42)11-21(25(17)20)27-26(34)28-22(13-37-27)29(38-14-24-35-7-8-36-24)40-30(39-28)43-16-31-6-3-9-41(31)15-18(32)12-31/h4-5,7-8,10-11,13,18,42H,2-3,6,9,12,14-16H2,1H3,(H,35,36)(H,38,39,40)/t18-,31+/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-imidazol-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-(1H-imidazol-2-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 589.62 g/mol, XLogP of 5.68, 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-imidazol-2-ylmethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 164535520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).