5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one

C32H33F3N6O3 — CID 164535148

IUPAC5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCC5CCC(=O)N5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C32H33F3N6O3/c1-2-21-24(34)6-4-17-10-20(42)11-22(26(17)21)28-27(35)29-23(14-36-28)30(37-13-19-5-7-25(43)38-19)40-31(39-29)44-16-32-8-3-9-41(32)15-18(33)12-32/h4,6,10-11,14,18-19,42H,2-3,5,7-9,12-13,15-16H2,1H3,(H,38,43)(H,37,39,40)/t18-,19?,32+/m1/s1
InChIKeyUHEVHGOJSKDHGH-HCLZWVAGSA-N
MW606.65 g/mol
LogP5.04
Rot. Bonds8

About 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one

5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one (PubChem CID 164535148) has the molecular formula C32H33F3N6O3 and a molecular weight of 606.65 g/mol. Its IUPAC name is 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one
PubChem CID164535148
Molecular FormulaC32H33F3N6O3
Molecular Weight606.65 g/mol
Exact Mass606.26
IUPAC Name5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCC5CCC(=O)N5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C32H33F3N6O3/c1-2-21-24(34)6-4-17-10-20(42)11-22(26(17)21)28-27(35)29-23(14-36-28)30(37-13-19-5-7-25(43)38-19)40-31(39-29)44-16-32-8-3-9-41(32)15-18(33)12-32/h4,6,10-11,14,18-19,42H,2-3,5,7-9,12-13,15-16H2,1H3,(H,38,43)(H,37,39,40)/t18-,19?,32+/m1/s1
InChIKeyUHEVHGOJSKDHGH-HCLZWVAGSA-N
XLogP5.04
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.65
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one (CID 164535148) is 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCC5CCC(=O)N5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one?
The InChIKey is UHEVHGOJSKDHGH-HCLZWVAGSA-N. The full InChI is InChI=1S/C32H33F3N6O3/c1-2-21-24(34)6-4-17-10-20(42)11-22(26(17)21)28-27(35)29-23(14-36-28)30(37-13-19-5-7-25(43)38-19)40-31(39-29)44-16-32-8-3-9-41(32)15-18(33)12-32/h4,6,10-11,14,18-19,42H,2-3,5,7-9,12-13,15-16H2,1H3,(H,38,43)(H,37,39,40)/t18-,19?,32+/m1/s1.
What are the key properties of 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one?
5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one has a molecular weight of 606.65 g/mol, XLogP of 5.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 164535148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).