tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;7-chloro-3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidine;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide

C41H53ClN14O7 — CID 159746838

IUPACtert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;7-chloro-3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidine;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
SMILESCC(C)(C)OC(=O)N[C@@H]1CCNC1.COc1ccc(-n2nnc3c(Cl)nc(C)nc32)cc1OC.COc1ccc(-n2nnc3c(N4CC[C@@H](NC(C)=O)C4)nc(C)nc32)cc1OC
InChIInChI=1S/C19H23N7O3.C13H12ClN5O2.C9H18N2O2/c1-11-20-18(25-8-7-13(10-25)22-12(2)27)17-19(21-11)26(24-23-17)14-5-6-15(28-3)16(9-14)29-4;1-7-15-12(14)11-13(16-7)19(18-17-11)8-4-5-9(20-2)10(6-8)21-3;1-9(2,3)13-8(12)11-7-4-5-10-6-7/h5-6,9,13H,7-8,10H2,1-4H3,(H,22,27);4-6H,1-3H3;7,10H,4-6H2,1-3H3,(H,11,12)/t13-;;7-/m1.1/s1
InChIKeyNDDJKNQJBQVQCU-QYUPNCNXSA-N
MW889.42 g/mol
LogP4.31
Rot. Bonds9

About tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;7-chloro-3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidine;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide

tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;7-chloro-3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidine;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide (PubChem CID 159746838) has the molecular formula C41H53ClN14O7 and a molecular weight of 889.42 g/mol. Its IUPAC name is tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;7-chloro-3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidine;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Nametert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;7-chloro-3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidine;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
PubChem CID159746838
Molecular FormulaC41H53ClN14O7
Molecular Weight889.42 g/mol
Exact Mass888.39
IUPAC Nametert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;7-chloro-3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidine;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
SMILESCC(C)(C)OC(=O)N[C@@H]1CCNC1.COc1ccc(-n2nnc3c(Cl)nc(C)nc32)cc1OC.COc1ccc(-n2nnc3c(N4CC[C@@H](NC(C)=O)C4)nc(C)nc32)cc1OC
InChIInChI=1S/C19H23N7O3.C13H12ClN5O2.C9H18N2O2/c1-11-20-18(25-8-7-13(10-25)22-12(2)27)17-19(21-11)26(24-23-17)14-5-6-15(28-3)16(9-14)29-4;1-7-15-12(14)11-13(16-7)19(18-17-11)8-4-5-9(20-2)10(6-8)21-3;1-9(2,3)13-8(12)11-7-4-5-10-6-7/h5-6,9,13H,7-8,10H2,1-4H3,(H,22,27);4-6H,1-3H3;7,10H,4-6H2,1-3H3,(H,11,12)/t13-;;7-/m1.1/s1
InChIKeyNDDJKNQJBQVQCU-QYUPNCNXSA-N
XLogP4.31
TPSA232.60 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.42
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;7-chloro-3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidine;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide with MolForge

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Related Compounds

tert-butyl N-[(3R)-1-(3-methoxyquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
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tert-butyl N-[1-(3-methylquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 133293160
tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;1,2-dimethoxy-4-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]benzene
CID 90855645
tert-butyl N-[(3S)-1-(2-chloro-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 71634263
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[(3R)-1-(2-methyl-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 165092295
tert-butyl N-[(3R)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]carbamate
CID 171553486
tert-butyl N-[(3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-yl]carbamate
CID 133472766
tert-butyl N-piperidin-4-ylcarbamate;[1-(6-chloropyridazin-3-yl)piperidin-4-yl]carbamic acid
CID 87793274
tert-butyl (2S)-2-(6-chloro-7-methylimidazo[1,2-b]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate
CID 160819672
tert-butyl N-[(3R)-1-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 133400808

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;7-chloro-3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidine;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;7-chloro-3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidine;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide (CID 159746838) is tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;7-chloro-3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidine;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;7-chloro-3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidine;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;7-chloro-3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidine;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide is CC(C)(C)OC(=O)N[C@@H]1CCNC1.COc1ccc(-n2nnc3c(Cl)nc(C)nc32)cc1OC.COc1ccc(-n2nnc3c(N4CC[C@@H](NC(C)=O)C4)nc(C)nc32)cc1OC.
What is the InChIKey of tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;7-chloro-3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidine;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is NDDJKNQJBQVQCU-QYUPNCNXSA-N. The full InChI is InChI=1S/C19H23N7O3.C13H12ClN5O2.C9H18N2O2/c1-11-20-18(25-8-7-13(10-25)22-12(2)27)17-19(21-11)26(24-23-17)14-5-6-15(28-3)16(9-14)29-4;1-7-15-12(14)11-13(16-7)19(18-17-11)8-4-5-9(20-2)10(6-8)21-3;1-9(2,3)13-8(12)11-7-4-5-10-6-7/h5-6,9,13H,7-8,10H2,1-4H3,(H,22,27);4-6H,1-3H3;7,10H,4-6H2,1-3H3,(H,11,12)/t13-;;7-/m1.1/s1.
What are the key properties of tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;7-chloro-3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidine;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?
tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;7-chloro-3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidine;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 889.42 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;7-chloro-3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidine;N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 159746838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).