(4R)-8-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one

C33H36F2N6O3 — CID 167380990

IUPAC(4R)-8-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@]6(CC(=O)N6)C5)nc(OCC5(CN(C)C)CC5)nc4c3F)c12
InChIInChI=1S/C33H36F2N6O3/c1-4-21-24(34)7-6-19-12-20(42)13-22(26(19)21)28-27(35)29-23(15-36-28)30(41-11-5-8-33(17-41)14-25(43)39-33)38-31(37-29)44-18-32(9-10-32)16-40(2)3/h6-7,12-13,15,42H,4-5,8-11,14,16-18H2,1-3H3,(H,39,43)/t33-/m1/s1
InChIKeyATJAJLNDXYFBAK-MGBGTMOVSA-N
MW602.69 g/mol
LogP4.97
Rot. Bonds8

About (4R)-8-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one

(4R)-8-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one (PubChem CID 167380990) has the molecular formula C33H36F2N6O3 and a molecular weight of 602.69 g/mol. Its IUPAC name is (4R)-8-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one.

Molecular Properties

Compound Name(4R)-8-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one
PubChem CID167380990
Molecular FormulaC33H36F2N6O3
Molecular Weight602.69 g/mol
Exact Mass602.28
IUPAC Name(4R)-8-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@]6(CC(=O)N6)C5)nc(OCC5(CN(C)C)CC5)nc4c3F)c12
InChIInChI=1S/C33H36F2N6O3/c1-4-21-24(34)7-6-19-12-20(42)13-22(26(19)21)28-27(35)29-23(15-36-28)30(41-11-5-8-33(17-41)14-25(43)39-33)38-31(37-29)44-18-32(9-10-32)16-40(2)3/h6-7,12-13,15,42H,4-5,8-11,14,16-18H2,1-3H3,(H,39,43)/t33-/m1/s1
InChIKeyATJAJLNDXYFBAK-MGBGTMOVSA-N
XLogP4.97
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.69
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R)-8-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one with MolForge

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Related Compounds

8-[2-[[(2S,4R)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one
CID 164535005
4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 169126575
5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-fluoro-3-methylazetidin-1-yl)methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 175635154
8-[7-(7,8-difluoro-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]-1,8-diazaspiro[3.5]nonan-2-one
CID 164534862
5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184959
8-[2-chloro-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one
CID 164534559
5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methoxy]-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 167120201
(3R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(3S,8R)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164535155
[1-[[7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methanol
CID 171786258
(3R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(3R,8S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 175977619
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carbaldehyde
CID 167120206
4-[4-(3,5-dimethylpiperidin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 164534749

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one?
The IUPAC name of (4R)-8-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one (CID 167380990) is (4R)-8-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one.
What is the SMILES notation for (4R)-8-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one?
The canonical SMILES for (4R)-8-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@]6(CC(=O)N6)C5)nc(OCC5(CN(C)C)CC5)nc4c3F)c12.
What is the InChIKey of (4R)-8-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one?
The InChIKey is ATJAJLNDXYFBAK-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H36F2N6O3/c1-4-21-24(34)7-6-19-12-20(42)13-22(26(19)21)28-27(35)29-23(15-36-28)30(41-11-5-8-33(17-41)14-25(43)39-33)38-31(37-29)44-18-32(9-10-32)16-40(2)3/h6-7,12-13,15,42H,4-5,8-11,14,16-18H2,1-3H3,(H,39,43)/t33-/m1/s1.
What are the key properties of (4R)-8-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one?
(4R)-8-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one has a molecular weight of 602.69 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one is sourced from PubChem (CID 167380990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).