(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

C27H37ClN6O — CID 176703669

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
SMILESCCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN=C(/C(Cl)=C(/C)N)C3)c2CN1CC
InChIInChI=1S/C27H37ClN6O/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/h7-8,11-12,24H,5-6,9-10,13-17,29H2,1-4H3/b25-18+
InChIKeyVXRZJWRTTSXSEV-XIEYBQDHSA-N
MW497.09 g/mol
LogP4.64
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

(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 (PubChem CID 176703669) has the molecular formula C27H37ClN6O and a molecular weight of 497.09 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.

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
PubChem CID176703669
Molecular FormulaC27H37ClN6O
Molecular Weight497.09 g/mol
Exact Mass496.27
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
SMILESCCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN=C(/C(Cl)=C(/C)N)C3)c2CN1CC
InChIInChI=1S/C27H37ClN6O/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/h7-8,11-12,24H,5-6,9-10,13-17,29H2,1-4H3/b25-18+
InChIKeyVXRZJWRTTSXSEV-XIEYBQDHSA-N
XLogP4.64
TPSA79.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.09
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 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

Revaprazan
CID 204104
6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine
CID 11963546
Revaprazan Hydrochloride
CID 204103
A-940894
CID 25071319
6-(4-Methylpiperazin-1-yl)-3,5-diazatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),2,4,6,10,12-hexaen-4-amine
CID 25128822
9-phenyl-4-(piperazin-1-yl)-5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-2-amine
CID 25129169
6-Ethyl-5-[1-(3-methoxypropyl)-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine
CID 23628221
6-Ethyl-5-[1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine
CID 23647915
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-methylpyrimidine-2,4-diamine
CID 80767779
Pyrido[4,3-D]pyrimidin-4-amine, 5,6,7,8-tetrahydro-6-(phenylmethyl)-
CID 258147
2-(3,4-Dihydro-1H-isoquinolin-2-yl)-6-methyl-pyridin-4-ylamine
CID 9878065
2-(3,4-Dihydro-1H-isoquinolin-2-yl)-6-ethyl-pyridin-4-ylamine
CID 9921302

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?
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 (CID 176703669) 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.
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?
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 is CCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN=C(/C(Cl)=C(/C)N)C3)c2CN1CC.
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?
The InChIKey is VXRZJWRTTSXSEV-XIEYBQDHSA-N. The full InChI is InChI=1S/C27H37ClN6O/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/h7-8,11-12,24H,5-6,9-10,13-17,29H2,1-4H3/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?
(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 has a molecular weight of 497.09 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 176703669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).