(E)-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2,6-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine

C27H37Cl2N7 — CID 169145864

IUPAC(E)-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2,6-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine
SMILESCCc1c(Cl)cccc1C1Cc2nc(C)nc(N3CCCN=C(/C(Cl)=C(\N)CN(C)C)C3)c2CN1C
InChIInChI=1S/C27H37Cl2N7/c1-6-18-19(9-7-10-21(18)28)25-13-23-20(14-35(25)5)27(33-17(2)32-23)36-12-8-11-31-24(16-36)26(29)22(30)15-34(3)4/h7,9-10,25H,6,8,11-16,30H2,1-5H3/b26-22+
InChIKeyZHQJFHKAYSCHIJ-XTCLZLMSSA-N
MW530.55 g/mol
LogP4.35
Rot. Bonds6

About (E)-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2,6-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine

(E)-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2,6-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine (PubChem CID 169145864) has the molecular formula C27H37Cl2N7 and a molecular weight of 530.55 g/mol. Its IUPAC name is (E)-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2,6-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine.

Molecular Properties

Compound Name(E)-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2,6-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine
PubChem CID169145864
Molecular FormulaC27H37Cl2N7
Molecular Weight530.55 g/mol
Exact Mass529.25
IUPAC Name(E)-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2,6-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine
SMILESCCc1c(Cl)cccc1C1Cc2nc(C)nc(N3CCCN=C(/C(Cl)=C(\N)CN(C)C)C3)c2CN1C
InChIInChI=1S/C27H37Cl2N7/c1-6-18-19(9-7-10-21(18)28)25-13-23-20(14-35(25)5)27(33-17(2)32-23)36-12-8-11-31-24(16-36)26(29)22(30)15-34(3)4/h7,9-10,25H,6,8,11-16,30H2,1-5H3/b26-22+
InChIKeyZHQJFHKAYSCHIJ-XTCLZLMSSA-N
XLogP4.35
TPSA73.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (E)-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2,6-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine with MolForge

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Related Compounds

5-(Aminomethyl)-6-(2,4-dichlorophenyl)-2-(2-methylphenyl)pyrimidin-4-amine
CID 10215577
2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-N-isopropylpyrido[2,3-d]pyrimidin-4-amine
CID 25095275
2-Tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-4-(piperazin-1-yl)pyrido[2,3-d]pyrimidine
CID 25095533
4-(4-Chlorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25129527
4-(3-Chlorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25129528
6-chloro-2-(4-methylpiperazin-1-yl)-N-propan-2-ylquinazolin-4-amine
CID 25178132
6-chloro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 52943246
[1-(3-chlorophenyl)-4-[4-cyclopropyl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]cyclohexyl]methanamine
CID 71184352
6-[(2,6-Dichlorophenyl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine;hydrochloride
CID 44531524
6-[(4-Chlorophenyl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine;hydrochloride
CID 44531560
6-[(2-Chlorophenyl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine;hydrochloride
CID 44531572
N-(2-chloro-6-fluorobenzyl)-N-ethyl-2-methyl-6-piperidin-4-ylpyrimidin-4-amine
CID 56703514

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2,6-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine?
The IUPAC name of (E)-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2,6-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine (CID 169145864) is (E)-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2,6-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine.
What is the SMILES notation for (E)-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2,6-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine?
The canonical SMILES for (E)-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2,6-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine is CCc1c(Cl)cccc1C1Cc2nc(C)nc(N3CCCN=C(/C(Cl)=C(\N)CN(C)C)C3)c2CN1C.
What is the InChIKey of (E)-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2,6-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine?
The InChIKey is ZHQJFHKAYSCHIJ-XTCLZLMSSA-N. The full InChI is InChI=1S/C27H37Cl2N7/c1-6-18-19(9-7-10-21(18)28)25-13-23-20(14-35(25)5)27(33-17(2)32-23)36-12-8-11-31-24(16-36)26(29)22(30)15-34(3)4/h7,9-10,25H,6,8,11-16,30H2,1-5H3/b26-22+.
What are the key properties of (E)-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2,6-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine?
(E)-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2,6-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine has a molecular weight of 530.55 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2,6-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine is sourced from PubChem (CID 169145864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).