(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

C39H59ClFN7O3 — CID 176704362

IUPAC(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
SMILESFC1CC2CCCN2C1.[H]/N=C(C(=O)N(C)C)/C(Cl)=C(/CN(CCCC)c1nc(OC)nc2c1CN(C)C(c1c(O)cccc1CC)C2)C(C)CC
InChIInChI=1S/C32H47ClN6O3.C7H12FN/c1-9-12-16-39(19-22(20(4)10-2)28(33)29(34)31(41)37(5)6)30-23-18-38(7)25(17-24(23)35-32(36-30)42-8)27-21(11-3)14-13-15-26(27)40;8-6-4-7-2-1-3-9(7)5-6/h13-15,20,25,34,40H,9-12,16-19H2,1-8H3;6-7H,1-5H2/b28-22+,34-29-;
InChIKeyYWKGINUFFYZMNU-HPUUAZQJSA-N
MW728.40 g/mol
LogP6.93
Rot. Bonds13

About (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

(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 (PubChem CID 176704362) has the molecular formula C39H59ClFN7O3 and a molecular weight of 728.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176704362
Molecular FormulaC39H59ClFN7O3
Molecular Weight728.40 g/mol
Exact Mass727.44
IUPAC Name(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
SMILESFC1CC2CCCN2C1.[H]/N=C(C(=O)N(C)C)/C(Cl)=C(/CN(CCCC)c1nc(OC)nc2c1CN(C)C(c1c(O)cccc1CC)C2)C(C)CC
InChIInChI=1S/C32H47ClN6O3.C7H12FN/c1-9-12-16-39(19-22(20(4)10-2)28(33)29(34)31(41)37(5)6)30-23-18-38(7)25(17-24(23)35-32(36-30)42-8)27-21(11-3)14-13-15-26(27)40;8-6-4-7-2-1-3-9(7)5-6/h13-15,20,25,34,40H,9-12,16-19H2,1-8H3;6-7H,1-5H2/b28-22+,34-29-;
InChIKeyYWKGINUFFYZMNU-HPUUAZQJSA-N
XLogP6.93
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.40
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (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 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

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
(Z)-2-amino-3-[1-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-hydroxy-2-propylphenyl)-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 176704267
(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
(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;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176703955
(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)-2-amino-3-[1-(6-hydroxy-2'-methoxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-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 176704374
(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
(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
(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
CID 176704363

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is FC1CC2CCCN2C1.[H]/N=C(C(=O)N(C)C)/C(Cl)=C(/CN(CCCC)c1nc(OC)nc2c1CN(C)C(c1c(O)cccc1CC)C2)C(C)CC.
What is the InChIKey of (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?
The InChIKey is YWKGINUFFYZMNU-HPUUAZQJSA-N. The full InChI is InChI=1S/C32H47ClN6O3.C7H12FN/c1-9-12-16-39(19-22(20(4)10-2)28(33)29(34)31(41)37(5)6)30-23-18-38(7)25(17-24(23)35-32(36-30)42-8)27-21(11-3)14-13-15-26(27)40;8-6-4-7-2-1-3-9(7)5-6/h13-15,20,25,34,40H,9-12,16-19H2,1-8H3;6-7H,1-5H2/b28-22+,34-29-;.
What are the key properties of (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?
(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 has a molecular weight of 728.40 g/mol, XLogP of 6.93, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176704362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).