3-chloro-N,N-dimethyl-5-[6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C36H49ClN8O3 — CID 176704125

IUPAC3-chloro-N,N-dimethyl-5-[6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCCCc1ccccc1C1Cc2nc(OCC3(CN4CCOCC4)CC3)nc(N3CCCn4nc(C(=O)N(C)C)c(Cl)c4C3)c2CN1C
InChIInChI=1S/C36H49ClN8O3/c1-5-9-25-10-6-7-11-26(25)29-20-28-27(21-42(29)4)33(39-35(38-28)48-24-36(12-13-36)23-43-16-18-47-19-17-43)44-14-8-15-45-30(22-44)31(37)32(40-45)34(46)41(2)3/h6-7,10-11,29H,5,8-9,12-24H2,1-4H3
InChIKeyITJCQCLYKOKOJX-UHFFFAOYSA-N
MW677.29 g/mol
LogP4.61
Rot. Bonds10

About 3-chloro-N,N-dimethyl-5-[6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

3-chloro-N,N-dimethyl-5-[6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 176704125) has the molecular formula C36H49ClN8O3 and a molecular weight of 677.29 g/mol. Its IUPAC name is 3-chloro-N,N-dimethyl-5-[6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N,N-dimethyl-5-[6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID176704125
Molecular FormulaC36H49ClN8O3
Molecular Weight677.29 g/mol
Exact Mass676.36
IUPAC Name3-chloro-N,N-dimethyl-5-[6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCCCc1ccccc1C1Cc2nc(OCC3(CN4CCOCC4)CC3)nc(N3CCCn4nc(C(=O)N(C)C)c(Cl)c4C3)c2CN1C
InChIInChI=1S/C36H49ClN8O3/c1-5-9-25-10-6-7-11-26(25)29-20-28-27(21-42(29)4)33(39-35(38-28)48-24-36(12-13-36)23-43-16-18-47-19-17-43)44-14-8-15-45-30(22-44)31(37)32(40-45)34(46)41(2)3/h6-7,10-11,29H,5,8-9,12-24H2,1-4H3
InChIKeyITJCQCLYKOKOJX-UHFFFAOYSA-N
XLogP4.61
TPSA92.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.29
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-chloro-N,N-dimethyl-5-[6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide with MolForge

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Related Compounds

4-[[1-[[4-[(5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine
CID 176703831
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
3-chloro-5-[(3S)-7-chloro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 176703638
3-chloro-5-[(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]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 169145642
(E)-N,N',2-triamino-3-chloro-3-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-methylprop-2-enimidamide
CID 176703916
(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
3-chloro-5-[5-(difluoromethyl)-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 174154295
(E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
CID 169145742
5-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-chloro-N-methoxy-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene
CID 178025590
3-chloro-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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-4-yl]-N,N-dimethyl-6,7,8,9-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazocine-2-carboxamide
CID 176889956
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
3-chloro-5-[5-cyano-6-(3,3-difluorospiro[1,2-dihydronaphthalene-4,3'-azetidine]-1'-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 170601654

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-dimethyl-5-[6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 3-chloro-N,N-dimethyl-5-[6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 176704125) is 3-chloro-N,N-dimethyl-5-[6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 3-chloro-N,N-dimethyl-5-[6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 3-chloro-N,N-dimethyl-5-[6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CCCc1ccccc1C1Cc2nc(OCC3(CN4CCOCC4)CC3)nc(N3CCCn4nc(C(=O)N(C)C)c(Cl)c4C3)c2CN1C.
What is the InChIKey of 3-chloro-N,N-dimethyl-5-[6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is ITJCQCLYKOKOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49ClN8O3/c1-5-9-25-10-6-7-11-26(25)29-20-28-27(21-42(29)4)33(39-35(38-28)48-24-36(12-13-36)23-43-16-18-47-19-17-43)44-14-8-15-45-30(22-44)31(37)32(40-45)34(46)41(2)3/h6-7,10-11,29H,5,8-9,12-24H2,1-4H3.
What are the key properties of 3-chloro-N,N-dimethyl-5-[6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
3-chloro-N,N-dimethyl-5-[6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 677.29 g/mol, XLogP of 4.61, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-dimethyl-5-[6-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 176704125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).