(E)-3-amino-4-chloro-4-[1-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]but-3-en-2-one

C26H32ClFN6O2 — CID 176704403

IUPAC(E)-3-amino-4-chloro-4-[1-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]but-3-en-2-one
SMILESCCc1cccc(F)c1C1Cc2nc(OC)nc(N3CCCN=C(/C(Cl)=C(\N)C(C)=O)C3)c2CN1C
InChIInChI=1S/C26H32ClFN6O2/c1-5-16-8-6-9-18(28)22(16)21-12-19-17(13-33(21)3)25(32-26(31-19)36-4)34-11-7-10-30-20(14-34)23(27)24(29)15(2)35/h6,8-9,21H,5,7,10-14,29H2,1-4H3/b24-23+
InChIKeyWGJKVLPZXPDSSC-WCWDXBQESA-N
MW515.03 g/mol
LogP3.57
Rot. Bonds6

About (E)-3-amino-4-chloro-4-[1-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]but-3-en-2-one

(E)-3-amino-4-chloro-4-[1-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]but-3-en-2-one (PubChem CID 176704403) has the molecular formula C26H32ClFN6O2 and a molecular weight of 515.03 g/mol. Its IUPAC name is (E)-3-amino-4-chloro-4-[1-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-3-amino-4-chloro-4-[1-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]but-3-en-2-one
PubChem CID176704403
Molecular FormulaC26H32ClFN6O2
Molecular Weight515.03 g/mol
Exact Mass514.23
IUPAC Name(E)-3-amino-4-chloro-4-[1-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]but-3-en-2-one
SMILESCCc1cccc(F)c1C1Cc2nc(OC)nc(N3CCCN=C(/C(Cl)=C(\N)C(C)=O)C3)c2CN1C
InChIInChI=1S/C26H32ClFN6O2/c1-5-16-8-6-9-18(28)22(16)21-12-19-17(13-33(21)3)25(32-26(31-19)36-4)34-11-7-10-30-20(14-34)23(27)24(29)15(2)35/h6,8-9,21H,5,7,10-14,29H2,1-4H3/b24-23+
InChIKeyWGJKVLPZXPDSSC-WCWDXBQESA-N
XLogP3.57
TPSA96.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.03
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-amino-4-chloro-4-[1-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]but-3-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-(2-chloro-5,6-dimethylpyrimidin-4-yl)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline
CID 12991371
5,6-Dimethyl-2-chloro-4-(1-methyl-6-fluoro-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine
CID 18613767
5,6-Dimethyl-2-chloro-4-(1-methyl-5-fluoro-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine
CID 18613769
2-chloro-N-ethyl-8-(4-fluorophenyl)-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 58075418
2-chloro-8-(4-fluorophenyl)-N,6-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 58075502
2-chloro-N-ethyl-8-(4-fluorophenyl)-N,6-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 58075516
8-(1-ethyl-propyl)-4-(4-fluoro-2-methyl-phenyl)-2-methoxy-8H-pyrido[2,3-d]pyrimidin-7-one
CID 59639643
4-(4-Fluoro-2-methylphenyl)-2-methoxy-8-pentylpyrido[2,3-d]pyrimidin-7-one
CID 68451840
N-allyl-2-chloro-8-(4-fluorophenyl)-N,6-dimethyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 86668120
4-(4-fluoro-2-methylphenyl)-2-methoxy-8-pentan-3-yl-7H-pyrido[2,3-d]pyrimidine
CID 141065182
2-chloro-N-(3-ethyl-6-fluoro-3H-isoindol-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 142126045
1-[4-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 155347937

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-4-chloro-4-[1-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]but-3-en-2-one?
The IUPAC name of (E)-3-amino-4-chloro-4-[1-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]but-3-en-2-one (CID 176704403) is (E)-3-amino-4-chloro-4-[1-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]but-3-en-2-one.
What is the SMILES notation for (E)-3-amino-4-chloro-4-[1-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]but-3-en-2-one?
The canonical SMILES for (E)-3-amino-4-chloro-4-[1-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]but-3-en-2-one is CCc1cccc(F)c1C1Cc2nc(OC)nc(N3CCCN=C(/C(Cl)=C(\N)C(C)=O)C3)c2CN1C.
What is the InChIKey of (E)-3-amino-4-chloro-4-[1-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]but-3-en-2-one?
The InChIKey is WGJKVLPZXPDSSC-WCWDXBQESA-N. The full InChI is InChI=1S/C26H32ClFN6O2/c1-5-16-8-6-9-18(28)22(16)21-12-19-17(13-33(21)3)25(32-26(31-19)36-4)34-11-7-10-30-20(14-34)23(27)24(29)15(2)35/h6,8-9,21H,5,7,10-14,29H2,1-4H3/b24-23+.
What are the key properties of (E)-3-amino-4-chloro-4-[1-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]but-3-en-2-one?
(E)-3-amino-4-chloro-4-[1-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]but-3-en-2-one has a molecular weight of 515.03 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-4-chloro-4-[1-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]but-3-en-2-one is sourced from PubChem (CID 176704403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).