(E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide

C31H43ClN6O3 — CID 176703815

IUPAC(E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide
SMILESCC/C(C)=C(C(=O)N(C)C)/C(Cl)=C1/CN(c2nc(OC)nc3c2CN(C)C(c2c(O)cccc2CC)C3)CCCN1
InChIInChI=1S/C31H43ClN6O3/c1-8-19(3)26(30(40)36(4)5)28(32)23-18-38(15-11-14-33-23)29-21-17-37(6)24(16-22(21)34-31(35-29)41-7)27-20(9-2)12-10-13-25(27)39/h10,12-13,24,33,39H,8-9,11,14-18H2,1-7H3/b26-19-,28-23+
InChIKeyWZMOZHCAYHHZCJ-KVUPLNMOSA-N
MW583.18 g/mol
LogP4.55
Rot. Bonds7

About (E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide

(E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide (PubChem CID 176703815) has the molecular formula C31H43ClN6O3 and a molecular weight of 583.18 g/mol. Its IUPAC name is (E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide.

Molecular Properties

Compound Name(E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide
PubChem CID176703815
Molecular FormulaC31H43ClN6O3
Molecular Weight583.18 g/mol
Exact Mass582.31
IUPAC Name(E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide
SMILESCC/C(C)=C(C(=O)N(C)C)/C(Cl)=C1/CN(c2nc(OC)nc3c2CN(C)C(c2c(O)cccc2CC)C3)CCCN1
InChIInChI=1S/C31H43ClN6O3/c1-8-19(3)26(30(40)36(4)5)28(32)23-18-38(15-11-14-33-23)29-21-17-37(6)24(16-22(21)34-31(35-29)41-7)27-20(9-2)12-10-13-25(27)39/h10,12-13,24,33,39H,8-9,11,14-18H2,1-7H3/b26-19-,28-23+
InChIKeyWZMOZHCAYHHZCJ-KVUPLNMOSA-N
XLogP4.55
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.18
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide with MolForge

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Related Compounds

1-[4-[6-chloro-7-(2-ethyl-6-hydroxyphenyl)-8-fluoro-8-methyl-7H-quinazolin-4-yl]piperazin-1-yl]propan-1-one
CID 156653045
2-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]phenol
CID 67612550
2-[[2-Amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]phenol
CID 69672463
1-[4-[2-Amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 70671461
Ethyl 4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 70671737
2-[[2-Amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]phenol
CID 77323066
(E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176703814
(E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-6-hydroxyphenyl)-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;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176704344
(Z)-4-[[butyl-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-3-chloro-2-imino-N,N,5-trimethylhept-3-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176704362
N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-2-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 167977800
(Z)-2-amino-3-[1-[7-(5-hydroxy-2-propylphenyl)-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 176703956
(E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-6-hydroxyphenyl)-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 176704345

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide?
The IUPAC name of (E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide (CID 176703815) is (E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide.
What is the SMILES notation for (E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide?
The canonical SMILES for (E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide is CC/C(C)=C(C(=O)N(C)C)/C(Cl)=C1/CN(c2nc(OC)nc3c2CN(C)C(c2c(O)cccc2CC)C3)CCCN1.
What is the InChIKey of (E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide?
The InChIKey is WZMOZHCAYHHZCJ-KVUPLNMOSA-N. The full InChI is InChI=1S/C31H43ClN6O3/c1-8-19(3)26(30(40)36(4)5)28(32)23-18-38(15-11-14-33-23)29-21-17-37(6)24(16-22(21)34-31(35-29)41-7)27-20(9-2)12-10-13-25(27)39/h10,12-13,24,33,39H,8-9,11,14-18H2,1-7H3/b26-19-,28-23+.
What are the key properties of (E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide?
(E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide has a molecular weight of 583.18 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide is sourced from PubChem (CID 176703815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).