2-[1-[2-ethenyl-6-[10-[4-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]undec-10-enyl]phenyl]ethenyl-methylamino]hex-5-enal

C54H69F2N7O — CID 169257873

IUPAC2-[1-[2-ethenyl-6-[10-[4-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]undec-10-enyl]phenyl]ethenyl-methylamino]hex-5-enal
SMILESC=CCCC(C=O)N(C)C(=C)c1c(C=C)cccc1CCCCCCCCCC(=C)N1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCC5)n3)nc2)CC1
InChIInChI=1S/C54H69F2N7O/c1-8-10-24-46(37-64)61(7)40(6)52-41(9-2)22-18-23-43(52)21-17-15-13-11-12-14-16-20-39(5)62-31-28-42(29-32-62)44-26-27-51(57-35-44)59-54-58-36-49(56)53(60-54)45-33-48(55)47-25-19-30-63(38(3)4)50(47)34-45/h8-9,18,22-23,26-27,33-38,42,46H,1-2,5-6,10-17,19-21,24-25,28-32H2,3-4,7H3,(H,57,58,59,60)
InChIKeyZGAWEBDRGSKSMA-UHFFFAOYSA-N
MW870.19 g/mol
LogP12.86
Rot. Bonds24

About 2-[1-[2-ethenyl-6-[10-[4-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]undec-10-enyl]phenyl]ethenyl-methylamino]hex-5-enal

2-[1-[2-ethenyl-6-[10-[4-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]undec-10-enyl]phenyl]ethenyl-methylamino]hex-5-enal (PubChem CID 169257873) has the molecular formula C54H69F2N7O and a molecular weight of 870.19 g/mol. Its IUPAC name is 2-[1-[2-ethenyl-6-[10-[4-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]undec-10-enyl]phenyl]ethenyl-methylamino]hex-5-enal.

Molecular Properties

Compound Name2-[1-[2-ethenyl-6-[10-[4-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]undec-10-enyl]phenyl]ethenyl-methylamino]hex-5-enal
PubChem CID169257873
Molecular FormulaC54H69F2N7O
Molecular Weight870.19 g/mol
Exact Mass869.55
IUPAC Name2-[1-[2-ethenyl-6-[10-[4-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]undec-10-enyl]phenyl]ethenyl-methylamino]hex-5-enal
SMILESC=CCCC(C=O)N(C)C(=C)c1c(C=C)cccc1CCCCCCCCCC(=C)N1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCC5)n3)nc2)CC1
InChIInChI=1S/C54H69F2N7O/c1-8-10-24-46(37-64)61(7)40(6)52-41(9-2)22-18-23-43(52)21-17-15-13-11-12-14-16-20-39(5)62-31-28-42(29-32-62)44-26-27-51(57-35-44)59-54-58-36-49(56)53(60-54)45-33-48(55)47-25-19-30-63(38(3)4)50(47)34-45/h8-9,18,22-23,26-27,33-38,42,46H,1-2,5-6,10-17,19-21,24-25,28-32H2,3-4,7H3,(H,57,58,59,60)
InChIKeyZGAWEBDRGSKSMA-UHFFFAOYSA-N
XLogP12.86
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.19
LogP ≤ 512.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[1-[2-ethenyl-6-[10-[4-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]undec-10-enyl]phenyl]ethenyl-methylamino]hex-5-enal with MolForge

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Launch Full Analysis

Related Compounds

6-Methyl-N5-(3-(pyrimidin-4-yl)pyridin-2-yl)-N1-(3-(trifluoromethyl)phenyl)isoquinoline-1,5-diamine
CID 16214904
3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 154623718
6-[5-Fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one
CID 168288432
(R)-2-(4-(2-(2,5-dimethylphenyl)-6-(5-isopropyl-2-methylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl)acetamide
CID 71244765
US10464919, Example 6
CID 154584504
6-[5-Fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-1-propan-2-yl-3,4-dihydroquinolin-2-one
CID 168287640
5-methyl-2-morpholin-4-yl-6-quinolin-7-yl-N-[5-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 11190516
6-(8-ethylquinolin-7-yl)-5-methyl-N-[5-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 11384289
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine
CID 11385011
5-methyl-6-(8-methylquinolin-7-yl)-N-[5-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 11395317
6-(8-ethylquinolin-7-yl)-N-[5-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 11474916
2-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine
CID 22030438

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-ethenyl-6-[10-[4-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]undec-10-enyl]phenyl]ethenyl-methylamino]hex-5-enal?
The IUPAC name of 2-[1-[2-ethenyl-6-[10-[4-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]undec-10-enyl]phenyl]ethenyl-methylamino]hex-5-enal (CID 169257873) is 2-[1-[2-ethenyl-6-[10-[4-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]undec-10-enyl]phenyl]ethenyl-methylamino]hex-5-enal.
What is the SMILES notation for 2-[1-[2-ethenyl-6-[10-[4-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]undec-10-enyl]phenyl]ethenyl-methylamino]hex-5-enal?
The canonical SMILES for 2-[1-[2-ethenyl-6-[10-[4-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]undec-10-enyl]phenyl]ethenyl-methylamino]hex-5-enal is C=CCCC(C=O)N(C)C(=C)c1c(C=C)cccc1CCCCCCCCCC(=C)N1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCC5)n3)nc2)CC1.
What is the InChIKey of 2-[1-[2-ethenyl-6-[10-[4-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]undec-10-enyl]phenyl]ethenyl-methylamino]hex-5-enal?
The InChIKey is ZGAWEBDRGSKSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H69F2N7O/c1-8-10-24-46(37-64)61(7)40(6)52-41(9-2)22-18-23-43(52)21-17-15-13-11-12-14-16-20-39(5)62-31-28-42(29-32-62)44-26-27-51(57-35-44)59-54-58-36-49(56)53(60-54)45-33-48(55)47-25-19-30-63(38(3)4)50(47)34-45/h8-9,18,22-23,26-27,33-38,42,46H,1-2,5-6,10-17,19-21,24-25,28-32H2,3-4,7H3,(H,57,58,59,60).
What are the key properties of 2-[1-[2-ethenyl-6-[10-[4-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]undec-10-enyl]phenyl]ethenyl-methylamino]hex-5-enal?
2-[1-[2-ethenyl-6-[10-[4-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]undec-10-enyl]phenyl]ethenyl-methylamino]hex-5-enal has a molecular weight of 870.19 g/mol, XLogP of 12.86, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-ethenyl-6-[10-[4-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]undec-10-enyl]phenyl]ethenyl-methylamino]hex-5-enal is sourced from PubChem (CID 169257873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).