(E)-2-[(E)-chloro-[4-[5-[(dimethylamino)methyl]-2-methoxy-6-(4-phenylbutyl)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

C39H59ClFN7O2 — CID 176704407

IUPAC(E)-2-[(E)-chloro-[4-[5-[(dimethylamino)methyl]-2-methoxy-6-(4-phenylbutyl)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
SMILESCC/C(C)=C(C(=O)N(C)C)/C(Cl)=C1/CN(c2nc(OC)nc(CCCCc3ccccc3)c2CN(C)C)CCCN1.FC1CC2CCCN2C1
InChIInChI=1S/C32H47ClN6O2.C7H12FN/c1-8-23(2)28(31(40)38(5)6)29(33)27-22-39(20-14-19-34-27)30-25(21-37(3)4)26(35-32(36-30)41-7)18-13-12-17-24-15-10-9-11-16-24;8-6-4-7-2-1-3-9(7)5-6/h9-11,15-16,34H,8,12-14,17-22H2,1-7H3;6-7H,1-5H2/b28-23-,29-27+;
InChIKeyPQRVDKKKIMYBBJ-DBPLODEESA-N
MW712.40 g/mol
LogP6.37
Rot. Bonds12

About (E)-2-[(E)-chloro-[4-[5-[(dimethylamino)methyl]-2-methoxy-6-(4-phenylbutyl)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

(E)-2-[(E)-chloro-[4-[5-[(dimethylamino)methyl]-2-methoxy-6-(4-phenylbutyl)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 (PubChem CID 176704407) has the molecular formula C39H59ClFN7O2 and a molecular weight of 712.40 g/mol. Its IUPAC name is (E)-2-[(E)-chloro-[4-[5-[(dimethylamino)methyl]-2-methoxy-6-(4-phenylbutyl)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.

Molecular Properties

Compound Name(E)-2-[(E)-chloro-[4-[5-[(dimethylamino)methyl]-2-methoxy-6-(4-phenylbutyl)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
PubChem CID176704407
Molecular FormulaC39H59ClFN7O2
Molecular Weight712.40 g/mol
Exact Mass711.44
IUPAC Name(E)-2-[(E)-chloro-[4-[5-[(dimethylamino)methyl]-2-methoxy-6-(4-phenylbutyl)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
SMILESCC/C(C)=C(C(=O)N(C)C)/C(Cl)=C1/CN(c2nc(OC)nc(CCCCc3ccccc3)c2CN(C)C)CCCN1.FC1CC2CCCN2C1
InChIInChI=1S/C32H47ClN6O2.C7H12FN/c1-8-23(2)28(31(40)38(5)6)29(33)27-22-39(20-14-19-34-27)30-25(21-37(3)4)26(35-32(36-30)41-7)18-13-12-17-24-15-10-9-11-16-24;8-6-4-7-2-1-3-9(7)5-6/h9-11,15-16,34H,8,12-14,17-22H2,1-7H3;6-7H,1-5H2/b28-23-,29-27+;
InChIKeyPQRVDKKKIMYBBJ-DBPLODEESA-N
XLogP6.37
TPSA77.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.40
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 155686925
(E)-2-amino-3-chloro-3-[1-[7-(2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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 169145677
2-[rac-(3aS,4S,6aR)-5-acetyl-4-(3-fluorophenyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-N,6-dimethyl-4-pyrimidinamine
CID 168062340
4-[rac-(3aS,4S,6aR)-5-acetyl-4-(3-fluorophenyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-5-chloro-6-methyl-2-pyrimidinamine
CID 168468659
2-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-methyl-4H-azepine-6-carbaldehyde;N-(1-methylpyrrolidin-3-yl)acetamide
CID 143195388
2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5,6-diethylpyrimidin-4-amine;ethane;2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazole-6-carbaldehyde
CID 155686810
2-[4-[6-[3-(2-chlorophenyl)propyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 168880757
(E)-1-chloro-1-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine
CID 176703668
(E)-2-[(E)-chloro-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-3-methylpent-2-enoic acid;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
CID 176703671
(E)-2-amino-3-chloro-3-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-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 176703785
(E)-2-amino-3-chloro-3-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-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-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
CID 176703821
6-[(Z)-1-amino-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]ethenyl]-1H-pyridin-2-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176703843

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(E)-chloro-[4-[5-[(dimethylamino)methyl]-2-methoxy-6-(4-phenylbutyl)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?
The IUPAC name of (E)-2-[(E)-chloro-[4-[5-[(dimethylamino)methyl]-2-methoxy-6-(4-phenylbutyl)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 176704407) is (E)-2-[(E)-chloro-[4-[5-[(dimethylamino)methyl]-2-methoxy-6-(4-phenylbutyl)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.
What is the SMILES notation for (E)-2-[(E)-chloro-[4-[5-[(dimethylamino)methyl]-2-methoxy-6-(4-phenylbutyl)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?
The canonical SMILES for (E)-2-[(E)-chloro-[4-[5-[(dimethylamino)methyl]-2-methoxy-6-(4-phenylbutyl)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 is CC/C(C)=C(C(=O)N(C)C)/C(Cl)=C1/CN(c2nc(OC)nc(CCCCc3ccccc3)c2CN(C)C)CCCN1.FC1CC2CCCN2C1.
What is the InChIKey of (E)-2-[(E)-chloro-[4-[5-[(dimethylamino)methyl]-2-methoxy-6-(4-phenylbutyl)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?
The InChIKey is PQRVDKKKIMYBBJ-DBPLODEESA-N. The full InChI is InChI=1S/C32H47ClN6O2.C7H12FN/c1-8-23(2)28(31(40)38(5)6)29(33)27-22-39(20-14-19-34-27)30-25(21-37(3)4)26(35-32(36-30)41-7)18-13-12-17-24-15-10-9-11-16-24;8-6-4-7-2-1-3-9(7)5-6/h9-11,15-16,34H,8,12-14,17-22H2,1-7H3;6-7H,1-5H2/b28-23-,29-27+;.
What are the key properties of (E)-2-[(E)-chloro-[4-[5-[(dimethylamino)methyl]-2-methoxy-6-(4-phenylbutyl)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?
(E)-2-[(E)-chloro-[4-[5-[(dimethylamino)methyl]-2-methoxy-6-(4-phenylbutyl)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 has a molecular weight of 712.40 g/mol, XLogP of 6.37, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(E)-chloro-[4-[5-[(dimethylamino)methyl]-2-methoxy-6-(4-phenylbutyl)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 is sourced from PubChem (CID 176704407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).