(E)-1-chloro-1-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine

C36H56ClFN8O — CID 176703668

IUPAC(E)-1-chloro-1-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine
SMILESCCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN=C(/C(Cl)=C(/C)N)C3)c2CN1CC.CNC.FC1CC2CCCN2C1
InChIInChI=1S/C27H37ClN6O.C7H12FN.C2H7N/c1-5-10-19-11-7-8-12-20(19)24-15-22-21(16-33(24)6-2)26(32-27(31-22)35-4)34-14-9-13-30-23(17-34)25(28)18(3)29;8-6-4-7-2-1-3-9(7)5-6;1-3-2/h7-8,11-12,24H,5-6,9-10,13-17,29H2,1-4H3;6-7H,1-5H2;3H,1-2H3/b25-18+;;
InChIKeyRGEFFTCYWRMLMH-XZLUVQPVSA-N
MW671.35 g/mol
LogP5.67
Rot. Bonds7

About (E)-1-chloro-1-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine

(E)-1-chloro-1-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine (PubChem CID 176703668) has the molecular formula C36H56ClFN8O and a molecular weight of 671.35 g/mol. Its IUPAC name is (E)-1-chloro-1-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine.

Molecular Properties

Compound Name(E)-1-chloro-1-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine
PubChem CID176703668
Molecular FormulaC36H56ClFN8O
Molecular Weight671.35 g/mol
Exact Mass670.42
IUPAC Name(E)-1-chloro-1-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine
SMILESCCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN=C(/C(Cl)=C(/C)N)C3)c2CN1CC.CNC.FC1CC2CCCN2C1
InChIInChI=1S/C27H37ClN6O.C7H12FN.C2H7N/c1-5-10-19-11-7-8-12-20(19)24-15-22-21(16-33(24)6-2)26(32-27(31-22)35-4)34-14-9-13-30-23(17-34)25(28)18(3)29;8-6-4-7-2-1-3-9(7)5-6;1-3-2/h7-8,11-12,24H,5-6,9-10,13-17,29H2,1-4H3;6-7H,1-5H2;3H,1-2H3/b25-18+;;
InChIKeyRGEFFTCYWRMLMH-XZLUVQPVSA-N
XLogP5.67
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.35
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (E)-1-chloro-1-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-Cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 21114401
4-(4-fluoro-2-methylphenyl)-8-[(1S)-1-phenylethyl]-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 21114411
4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one
CID 21114481
4-(4-Fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 46206864
2-chloro-N-ethyl-8-(4-fluorophenyl)-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 58075418
4-(4-fluoro-2-methylphenyl)-8-oxido-8-[(1S)-1-phenylethyl]-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine
CID 87798515
4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-8-ium-2-amine
CID 87841934
2-chloro-N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 142126045
(E)-2-amino-3-chloro-3-[1-[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]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 169145677
N'-[7-[3-amino-2,4-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170594780
4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-amine
CID 87841935
7-[[2-(2-fluorophenyl)phenyl]methyl]-N-methyl-2-[(2S)-pyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 92622762

Frequently Asked Questions

What is the IUPAC name of (E)-1-chloro-1-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine?
The IUPAC name of (E)-1-chloro-1-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine (CID 176703668) is (E)-1-chloro-1-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine.
What is the SMILES notation for (E)-1-chloro-1-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine?
The canonical SMILES for (E)-1-chloro-1-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine is CCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN=C(/C(Cl)=C(/C)N)C3)c2CN1CC.CNC.FC1CC2CCCN2C1.
What is the InChIKey of (E)-1-chloro-1-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine?
The InChIKey is RGEFFTCYWRMLMH-XZLUVQPVSA-N. The full InChI is InChI=1S/C27H37ClN6O.C7H12FN.C2H7N/c1-5-10-19-11-7-8-12-20(19)24-15-22-21(16-33(24)6-2)26(32-27(31-22)35-4)34-14-9-13-30-23(17-34)25(28)18(3)29;8-6-4-7-2-1-3-9(7)5-6;1-3-2/h7-8,11-12,24H,5-6,9-10,13-17,29H2,1-4H3;6-7H,1-5H2;3H,1-2H3/b25-18+;;.
What are the key properties of (E)-1-chloro-1-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine?
(E)-1-chloro-1-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine has a molecular weight of 671.35 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-chloro-1-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine is sourced from PubChem (CID 176703668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).