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

C33H37F2N5O4 — CID 166157389

IUPAC1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-4-(3-hydroxypropyl)piperidin-4-ol
SMILESOCCCC1(O)CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc23)CC1
InChIInChI=1S/C33H37F2N5O4/c34-22-17-32(7-3-11-40(32)19-22)20-44-31-37-29-26(30(38-31)39-12-9-33(43,10-13-39)8-4-14-41)18-36-28(27(29)35)25-16-23(42)15-21-5-1-2-6-24(21)25/h1-2,5-6,15-16,18,22,41-43H,3-4,7-14,17,19-20H2/t22-,32+/m1/s1
InChIKeyJUDZCIUWTBTKCD-KCEHZKJRSA-N
MW605.69 g/mol
LogP4.75
Rot. Bonds8

About 1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-4-(3-hydroxypropyl)piperidin-4-ol

1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-4-(3-hydroxypropyl)piperidin-4-ol (PubChem CID 166157389) has the molecular formula C33H37F2N5O4 and a molecular weight of 605.69 g/mol. Its IUPAC name is 1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-4-(3-hydroxypropyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-4-(3-hydroxypropyl)piperidin-4-ol
PubChem CID166157389
Molecular FormulaC33H37F2N5O4
Molecular Weight605.69 g/mol
Exact Mass605.28
IUPAC Name1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-4-(3-hydroxypropyl)piperidin-4-ol
SMILESOCCCC1(O)CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc23)CC1
InChIInChI=1S/C33H37F2N5O4/c34-22-17-32(7-3-11-40(32)19-22)20-44-31-37-29-26(30(38-31)39-12-9-33(43,10-13-39)8-4-14-41)18-36-28(27(29)35)25-16-23(42)15-21-5-1-2-6-24(21)25/h1-2,5-6,15-16,18,22,41-43H,3-4,7-14,17,19-20H2/t22-,32+/m1/s1
InChIKeyJUDZCIUWTBTKCD-KCEHZKJRSA-N
XLogP4.75
TPSA115.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.69
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-4-(3-hydroxypropyl)piperidin-4-ol with MolForge

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Related Compounds

4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166157490
1-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol
CID 169228136
2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]azepan-4-yl]acetonitrile
CID 166157531
methyl N-[1-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]azepan-4-yl]carbamate
CID 166157353
3-[3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-1,1-dimethylurea
CID 175859533
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166139916
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;tert-butyl 3-[8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;deuterium monohydride
CID 167590425
4-[4-[8-(3,3-difluorocyclobutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 176801139
4-[4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 177373450
4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1-oxa-2,7-diazaspiro[3.5]nonan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 176801187
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184876
4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-thiazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166140003

Frequently Asked Questions

What is the IUPAC name of 1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-4-(3-hydroxypropyl)piperidin-4-ol?
The IUPAC name of 1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-4-(3-hydroxypropyl)piperidin-4-ol (CID 166157389) is 1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-4-(3-hydroxypropyl)piperidin-4-ol.
What is the SMILES notation for 1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-4-(3-hydroxypropyl)piperidin-4-ol?
The canonical SMILES for 1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-4-(3-hydroxypropyl)piperidin-4-ol is OCCCC1(O)CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc23)CC1.
What is the InChIKey of 1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-4-(3-hydroxypropyl)piperidin-4-ol?
The InChIKey is JUDZCIUWTBTKCD-KCEHZKJRSA-N. The full InChI is InChI=1S/C33H37F2N5O4/c34-22-17-32(7-3-11-40(32)19-22)20-44-31-37-29-26(30(38-31)39-12-9-33(43,10-13-39)8-4-14-41)18-36-28(27(29)35)25-16-23(42)15-21-5-1-2-6-24(21)25/h1-2,5-6,15-16,18,22,41-43H,3-4,7-14,17,19-20H2/t22-,32+/m1/s1.
What are the key properties of 1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-4-(3-hydroxypropyl)piperidin-4-ol?
1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-4-(3-hydroxypropyl)piperidin-4-ol has a molecular weight of 605.69 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-4-(3-hydroxypropyl)piperidin-4-ol is sourced from PubChem (CID 166157389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).