N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine

C22H25ClF6N6O — CID 170595338

IUPACN'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine
SMILESCCCc1nc(/C=C(Cl)/C(N)=C(F)\C(F)=C\C(F)(F)F)c(F)c2nc(OC)nc(N(C)CCNC)c12
InChIInChI=1S/C22H25ClF6N6O/c1-5-6-13-15-19(33-21(36-4)34-20(15)35(3)8-7-31-2)17(26)14(32-13)9-11(23)18(30)16(25)12(24)10-22(27,28)29/h9-10,31H,5-8,30H2,1-4H3/b11-9-,12-10-,18-16-
InChIKeyHVPMWENODPAVLV-BKBWPESMSA-N
MW538.92 g/mol
LogP4.92
Rot. Bonds10

About N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine

N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 170595338) has the molecular formula C22H25ClF6N6O and a molecular weight of 538.92 g/mol. Its IUPAC name is N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine
PubChem CID170595338
Molecular FormulaC22H25ClF6N6O
Molecular Weight538.92 g/mol
Exact Mass538.17
IUPAC NameN'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine
SMILESCCCc1nc(/C=C(Cl)/C(N)=C(F)\C(F)=C\C(F)(F)F)c(F)c2nc(OC)nc(N(C)CCNC)c12
InChIInChI=1S/C22H25ClF6N6O/c1-5-6-13-15-19(33-21(36-4)34-20(15)35(3)8-7-31-2)17(26)14(32-13)9-11(23)18(30)16(25)12(24)10-22(27,28)29/h9-10,31H,5-8,30H2,1-4H3/b11-9-,12-10-,18-16-
InChIKeyHVPMWENODPAVLV-BKBWPESMSA-N
XLogP4.92
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.92
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine with MolForge

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Related Compounds

6-(4-fluorophenyl)-N4-isopropyl-N2-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
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CID 49773522
6-(4-fluorophenyl)-N2-(2-methoxyethyl)-N4-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
CID 49773740
N~4~-[2-(4-fluorophenyl)ethyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine
CID 56911065
2-Chloro-4-(3-methoxypropylamino)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidine
CID 57698335
[2-Chloro-6-(4-fluoro-phenyl)-pyrido[3,2-d]pyrimidin-4-yl]-(2,2,2-trifluoroethyl)-amine
CID 58275412
2-N-(2,2-difluoropropyl)-6-(4-fluorophenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
CID 89257681
8-(2,6-difluorophenyl)-2-methoxy-4-phenyl-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidine
CID 141041218
2-N-[2-(3,5-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine
CID 156820889
4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[2-(3,4,5-trifluorophenyl)ethyl]quinazoline-2,4-diamine
CID 156820890
2-N-[2-(3,4-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine
CID 156820921
N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methylbutane
CID 170595337

Frequently Asked Questions

What is the IUPAC name of N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine (CID 170595338) is N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine is CCCc1nc(/C=C(Cl)/C(N)=C(F)\C(F)=C\C(F)(F)F)c(F)c2nc(OC)nc(N(C)CCNC)c12.
What is the InChIKey of N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is HVPMWENODPAVLV-BKBWPESMSA-N. The full InChI is InChI=1S/C22H25ClF6N6O/c1-5-6-13-15-19(33-21(36-4)34-20(15)35(3)8-7-31-2)17(26)14(32-13)9-11(23)18(30)16(25)12(24)10-22(27,28)29/h9-10,31H,5-8,30H2,1-4H3/b11-9-,12-10-,18-16-.
What are the key properties of N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine?
N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 538.92 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 170595338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).