5-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]-1H-pyrazol-4-amine

C34H42N8O — CID 164798886

IUPAC5-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]-1H-pyrazol-4-amine
SMILESCCc1cccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CCC(c5[nH]ncc5N)C4)C3)c12
InChIInChI=1S/C34H42N8O/c1-2-23-7-3-8-24-9-4-10-29(30(23)24)40-18-12-26-28(21-40)37-33(43-22-34-13-5-15-42(34)16-6-14-34)38-32(26)41-17-11-25(20-41)31-27(35)19-36-39-31/h3-4,7-10,19,25H,2,5-6,11-18,20-22,35H2,1H3,(H,36,39)
InChIKeyWNXUJOPOLKSHRP-UHFFFAOYSA-N
MW578.77 g/mol
LogP5.06
Rot. Bonds7

About 5-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]-1H-pyrazol-4-amine

5-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]-1H-pyrazol-4-amine (PubChem CID 164798886) has the molecular formula C34H42N8O and a molecular weight of 578.77 g/mol. Its IUPAC name is 5-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]-1H-pyrazol-4-amine.

Molecular Properties

Compound Name5-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]-1H-pyrazol-4-amine
PubChem CID164798886
Molecular FormulaC34H42N8O
Molecular Weight578.77 g/mol
Exact Mass578.35
IUPAC Name5-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]-1H-pyrazol-4-amine
SMILESCCc1cccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CCC(c5[nH]ncc5N)C4)C3)c12
InChIInChI=1S/C34H42N8O/c1-2-23-7-3-8-24-9-4-10-29(30(23)24)40-18-12-26-28(21-40)37-33(43-22-34-13-5-15-42(34)16-6-14-34)38-32(26)41-17-11-25(20-41)31-27(35)19-36-39-31/h3-4,7-10,19,25H,2,5-6,11-18,20-22,35H2,1H3,(H,36,39)
InChIKeyWNXUJOPOLKSHRP-UHFFFAOYSA-N
XLogP5.06
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.77
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]-1H-pyrazol-4-amine with MolForge

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Related Compounds

3-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 164798928
6-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azabicyclo[3.2.1]octan-3-ol
CID 164799155
3-[[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]amino]propane-1-sulfinic acid
CID 164798927
[5-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanol
CID 164798920
2-(cyanomethyl)-4-[7-(8-ethylnaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175575334
4-[[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 164798868
7-(8-bromonaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 165124293
benzyl (2S)-2-(cyanomethyl)-4-[7-(8-ethylnaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 164519839
7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(1-pyridin-2-ylazetidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 164798898
[(3R,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate
CID 170376074
CID 163223484
CID 163223484
2-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one;5-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-ol;7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 164964565

Frequently Asked Questions

What is the IUPAC name of 5-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]-1H-pyrazol-4-amine?
The IUPAC name of 5-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]-1H-pyrazol-4-amine (CID 164798886) is 5-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]-1H-pyrazol-4-amine.
What is the SMILES notation for 5-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]-1H-pyrazol-4-amine?
The canonical SMILES for 5-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]-1H-pyrazol-4-amine is CCc1cccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CCC(c5[nH]ncc5N)C4)C3)c12.
What is the InChIKey of 5-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]-1H-pyrazol-4-amine?
The InChIKey is WNXUJOPOLKSHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N8O/c1-2-23-7-3-8-24-9-4-10-29(30(23)24)40-18-12-26-28(21-40)37-33(43-22-34-13-5-15-42(34)16-6-14-34)38-32(26)41-17-11-25(20-41)31-27(35)19-36-39-31/h3-4,7-10,19,25H,2,5-6,11-18,20-22,35H2,1H3,(H,36,39).
What are the key properties of 5-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]-1H-pyrazol-4-amine?
5-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]-1H-pyrazol-4-amine has a molecular weight of 578.77 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]-1H-pyrazol-4-amine is sourced from PubChem (CID 164798886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).