(E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-3-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]-N,N-dimethylprop-2-enamide

C27H35ClFN7O2 — CID 176704254

IUPAC(E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-3-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]-N,N-dimethylprop-2-enamide
SMILESCCc1c(F)cccc1C1Cc2nc(OC)nc(N3CCCN=C(/C(Cl)=C(\N)C(=O)N(C)C)C3)c2CN1C
InChIInChI=1S/C27H35ClFN7O2/c1-6-16-17(9-7-10-19(16)29)22-13-20-18(14-35(22)4)25(33-27(32-20)38-5)36-12-8-11-31-21(15-36)23(28)24(30)26(37)34(2)3/h7,9-10,22H,6,8,11-15,30H2,1-5H3/b24-23+
InChIKeySHPVYAVEXFPRQW-WCWDXBQESA-N
MW544.08 g/mol
LogP3.06
Rot. Bonds6

About (E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-3-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]-N,N-dimethylprop-2-enamide

(E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-3-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]-N,N-dimethylprop-2-enamide (PubChem CID 176704254) has the molecular formula C27H35ClFN7O2 and a molecular weight of 544.08 g/mol. Its IUPAC name is (E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-3-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]-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-3-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]-N,N-dimethylprop-2-enamide
PubChem CID176704254
Molecular FormulaC27H35ClFN7O2
Molecular Weight544.08 g/mol
Exact Mass543.25
IUPAC Name(E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-3-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]-N,N-dimethylprop-2-enamide
SMILESCCc1c(F)cccc1C1Cc2nc(OC)nc(N3CCCN=C(/C(Cl)=C(\N)C(=O)N(C)C)C3)c2CN1C
InChIInChI=1S/C27H35ClFN7O2/c1-6-16-17(9-7-10-19(16)29)22-13-20-18(14-35(22)4)25(33-27(32-20)38-5)36-12-8-11-31-21(15-36)23(28)24(30)26(37)34(2)3/h7,9-10,22H,6,8,11-15,30H2,1-5H3/b24-23+
InChIKeySHPVYAVEXFPRQW-WCWDXBQESA-N
XLogP3.06
TPSA100.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.08
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-3-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]-N,N-dimethylprop-2-enamide with MolForge

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Related Compounds

2-chloro-1-[2,4-diamino-6-[2-(4-propan-2-ylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
CID 162643972
2-chloro-1-[2,4-diamino-6-[2-(4-ethylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
CID 162661749
2-chloro-1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
CID 162666808
2-chloro-1-[2,4-diamino-6-[2-(4-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
CID 162668911
2-chloro-1-[2,4-diamino-6-(2-phenylethyl)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
CID 162674647
1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]prop-2-en-1-one
CID 162663917
1-[4-(benzylamino)-2-(2-methyl-1H-inden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 117094780
3-Chloro-1-(4-{5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-YL}piperazin-1-YL)-2,2-dimethylpropan-1-one
CID 3547231
3-Chloro-1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 8064436
1-(4-{6-Ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-YL}piperazin-1-YL)propan-1-one
CID 8081638
1-(4-{6-Ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-YL}piperazin-1-YL)ethan-1-one
CID 8089639
1-{4-[2-(Butan-2-YL)-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-YL]piperazin-1-YL}ethan-1-one
CID 83281555

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-3-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]-N,N-dimethylprop-2-enamide?
The IUPAC name of (E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-3-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]-N,N-dimethylprop-2-enamide (CID 176704254) is (E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-3-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]-N,N-dimethylprop-2-enamide.
What is the SMILES notation for (E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-3-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]-N,N-dimethylprop-2-enamide?
The canonical SMILES for (E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-3-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]-N,N-dimethylprop-2-enamide is CCc1c(F)cccc1C1Cc2nc(OC)nc(N3CCCN=C(/C(Cl)=C(\N)C(=O)N(C)C)C3)c2CN1C.
What is the InChIKey of (E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-3-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]-N,N-dimethylprop-2-enamide?
The InChIKey is SHPVYAVEXFPRQW-WCWDXBQESA-N. The full InChI is InChI=1S/C27H35ClFN7O2/c1-6-16-17(9-7-10-19(16)29)22-13-20-18(14-35(22)4)25(33-27(32-20)38-5)36-12-8-11-31-21(15-36)23(28)24(30)26(37)34(2)3/h7,9-10,22H,6,8,11-15,30H2,1-5H3/b24-23+.
What are the key properties of (E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-3-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]-N,N-dimethylprop-2-enamide?
(E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-3-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]-N,N-dimethylprop-2-enamide has a molecular weight of 544.08 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-3-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]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 176704254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).