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

C32H35F3N6O2 — CID 171785985

IUPAC5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-methylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCN[C@H](C)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C32H35F3N6O2/c1-3-22-25(34)6-5-19-11-21(42)12-23(26(19)22)28-27(35)29-24(14-37-28)30(40-10-8-36-18(2)15-40)39-31(38-29)43-17-32-7-4-9-41(32)16-20(33)13-32/h5-6,11-12,14,18,20,36,42H,3-4,7-10,13,15-17H2,1-2H3/t18-,20-,32+/m1/s1
InChIKeyIAOCTEQDWURTLH-MADSZCMXSA-N
MW592.67 g/mol
LogP5.14
Rot. Bonds6

About 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-methylpiperazin-1-yl]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-[(3R)-3-methylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 171785985) has the molecular formula C32H35F3N6O2 and a molecular weight of 592.67 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-[(3R)-3-methylpiperazin-1-yl]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-[(3R)-3-methylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID171785985
Molecular FormulaC32H35F3N6O2
Molecular Weight592.67 g/mol
Exact Mass592.28
IUPAC Name5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-methylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCN[C@H](C)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C32H35F3N6O2/c1-3-22-25(34)6-5-19-11-21(42)12-23(26(19)22)28-27(35)29-24(14-37-28)30(40-10-8-36-18(2)15-40)39-31(38-29)43-17-32-7-4-9-41(32)16-20(33)13-32/h5-6,11-12,14,18,20,36,42H,3-4,7-10,13,15-17H2,1-2H3/t18-,20-,32+/m1/s1
InChIKeyIAOCTEQDWURTLH-MADSZCMXSA-N
XLogP5.14
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.67
LogP ≤ 55.14
H-Bond Donors ≤ 52
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-[(3R)-3-methylpiperazin-1-yl]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-[(3R)-3-methylpiperazin-1-yl]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-[(3R)-3-methylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 171785985) is 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-methylpiperazin-1-yl]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-[(3R)-3-methylpiperazin-1-yl]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-[(3R)-3-methylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCN[C@H](C)C5)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-[(3R)-3-methylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is IAOCTEQDWURTLH-MADSZCMXSA-N. The full InChI is InChI=1S/C32H35F3N6O2/c1-3-22-25(34)6-5-19-11-21(42)12-23(26(19)22)28-27(35)29-24(14-37-28)30(40-10-8-36-18(2)15-40)39-31(38-29)43-17-32-7-4-9-41(32)16-20(33)13-32/h5-6,11-12,14,18,20,36,42H,3-4,7-10,13,15-17H2,1-2H3/t18-,20-,32+/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-[(3R)-3-methylpiperazin-1-yl]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-[(3R)-3-methylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 592.67 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 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-[(3R)-3-methylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 171785985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).