4-(1,4-diazepan-1-yl)-7-(2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C29H41FN6O — CID 176704368

IUPAC4-(1,4-diazepan-1-yl)-7-(2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCCc1ccccc1C1Cc2nc(OC[C@@]34CCCN3CC(F)C4)nc(N3CCCNCC3)c2CN1C
InChIInChI=1S/C29H41FN6O/c1-3-21-8-4-5-9-23(21)26-16-25-24(19-34(26)2)27(35-13-7-11-31-12-15-35)33-28(32-25)37-20-29-10-6-14-36(29)18-22(30)17-29/h4-5,8-9,22,26,31H,3,6-7,10-20H2,1-2H3/t22?,26?,29-/m0/s1
InChIKeyQJEFOBHAVFGWIC-XKSOPWPPSA-N
MW508.69 g/mol
LogP3.52
Rot. Bonds6

About 4-(1,4-diazepan-1-yl)-7-(2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

4-(1,4-diazepan-1-yl)-7-(2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 176704368) has the molecular formula C29H41FN6O and a molecular weight of 508.69 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-yl)-7-(2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-(1,4-diazepan-1-yl)-7-(2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID176704368
Molecular FormulaC29H41FN6O
Molecular Weight508.69 g/mol
Exact Mass508.33
IUPAC Name4-(1,4-diazepan-1-yl)-7-(2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCCc1ccccc1C1Cc2nc(OC[C@@]34CCCN3CC(F)C4)nc(N3CCCNCC3)c2CN1C
InChIInChI=1S/C29H41FN6O/c1-3-21-8-4-5-9-23(21)26-16-25-24(19-34(26)2)27(35-13-7-11-31-12-15-35)33-28(32-25)37-20-29-10-6-14-36(29)18-22(30)17-29/h4-5,8-9,22,26,31H,3,6-7,10-20H2,1-2H3/t22?,26?,29-/m0/s1
InChIKeyQJEFOBHAVFGWIC-XKSOPWPPSA-N
XLogP3.52
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.69
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(1,4-diazepan-1-yl)-7-(2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine with MolForge

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Related Compounds

(E)-2-amino-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 169145595
N,N'-diamino-3-chloro-5-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide
CID 176704393
(Z)-2-amino-3-[1-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-hydroxy-2-propylphenyl)-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 176704267
2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine
CID 175976419
(4S)-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]
CID 176703694
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 163223211
4-[4-(diazepan-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 176727326
(5R)-9-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decan-4-one
CID 176704101
7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 163223363
4-[(6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline
CID 165123789
5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol
CID 176889989
tert-butyl (1S,5R)-3-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163222785

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-yl)-7-(2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 4-(1,4-diazepan-1-yl)-7-(2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 176704368) is 4-(1,4-diazepan-1-yl)-7-(2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-(1,4-diazepan-1-yl)-7-(2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-(1,4-diazepan-1-yl)-7-(2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CCc1ccccc1C1Cc2nc(OC[C@@]34CCCN3CC(F)C4)nc(N3CCCNCC3)c2CN1C.
What is the InChIKey of 4-(1,4-diazepan-1-yl)-7-(2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is QJEFOBHAVFGWIC-XKSOPWPPSA-N. The full InChI is InChI=1S/C29H41FN6O/c1-3-21-8-4-5-9-23(21)26-16-25-24(19-34(26)2)27(35-13-7-11-31-12-15-35)33-28(32-25)37-20-29-10-6-14-36(29)18-22(30)17-29/h4-5,8-9,22,26,31H,3,6-7,10-20H2,1-2H3/t22?,26?,29-/m0/s1.
What are the key properties of 4-(1,4-diazepan-1-yl)-7-(2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
4-(1,4-diazepan-1-yl)-7-(2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 508.69 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-yl)-7-(2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 176704368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).