(E)-6-[bis(2-methoxyethyl)amino]-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]hex-4-en-3-one

C27H34ClFN4O3S — CID 70915432

IUPAC(E)-6-[bis(2-methoxyethyl)amino]-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]hex-4-en-3-one
SMILESCCCc1c(CCC(=O)/C=C/CN(CCOC)CCOC)sc2ncnc(Nc3ccc(F)c(Cl)c3)c12
InChIInChI=1S/C27H34ClFN4O3S/c1-4-6-21-24(11-9-20(34)7-5-12-33(13-15-35-2)14-16-36-3)37-27-25(21)26(30-18-31-27)32-19-8-10-23(29)22(28)17-19/h5,7-8,10,17-18H,4,6,9,11-16H2,1-3H3,(H,30,31,32)/b7-5+
InChIKeyGPFOEHHDAQLNPK-FNORWQNLSA-N
MW549.11 g/mol
LogP5.83
Rot. Bonds16

About (E)-6-[bis(2-methoxyethyl)amino]-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]hex-4-en-3-one

(E)-6-[bis(2-methoxyethyl)amino]-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]hex-4-en-3-one (PubChem CID 70915432) has the molecular formula C27H34ClFN4O3S and a molecular weight of 549.11 g/mol. Its IUPAC name is (E)-6-[bis(2-methoxyethyl)amino]-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]hex-4-en-3-one.

Molecular Properties

Compound Name(E)-6-[bis(2-methoxyethyl)amino]-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]hex-4-en-3-one
PubChem CID70915432
Molecular FormulaC27H34ClFN4O3S
Molecular Weight549.11 g/mol
Exact Mass548.20
IUPAC Name(E)-6-[bis(2-methoxyethyl)amino]-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]hex-4-en-3-one
SMILESCCCc1c(CCC(=O)/C=C/CN(CCOC)CCOC)sc2ncnc(Nc3ccc(F)c(Cl)c3)c12
InChIInChI=1S/C27H34ClFN4O3S/c1-4-6-21-24(11-9-20(34)7-5-12-33(13-15-35-2)14-16-36-3)37-27-25(21)26(30-18-31-27)32-19-8-10-23(29)22(28)17-19/h5,7-8,10,17-18H,4,6,9,11-16H2,1-3H3,(H,30,31,32)/b7-5+
InChIKeyGPFOEHHDAQLNPK-FNORWQNLSA-N
XLogP5.83
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.11
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]-6-(propylamino)hex-4-en-3-one
CID 71025433
(E)-4-[bis(2-methoxyethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide
CID 10289727
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[2-methoxyethyl(oxolan-2-ylmethyl)amino]but-2-en-1-one
CID 123877298
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane
CID 142934033
ethyl 12-(3-chloro-4-fluoroanilino)-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate
CID 58116867
(E)-N-[4-(3-chloro-4-fluoroanilino)-5-methylquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 156889672
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]-4-(diethylamino)but-2-enamide
CID 167438277
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(2S)-1-methoxypropan-2-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 118900306
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(1-methoxypropan-2-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 129239937
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one
CID 157375772
1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(diethylamino)but-2-en-1-one
CID 142693643
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propylamino]but-2-enamide
CID 90655161

Frequently Asked Questions

What is the IUPAC name of (E)-6-[bis(2-methoxyethyl)amino]-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]hex-4-en-3-one?
The IUPAC name of (E)-6-[bis(2-methoxyethyl)amino]-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]hex-4-en-3-one (CID 70915432) is (E)-6-[bis(2-methoxyethyl)amino]-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]hex-4-en-3-one.
What is the SMILES notation for (E)-6-[bis(2-methoxyethyl)amino]-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]hex-4-en-3-one?
The canonical SMILES for (E)-6-[bis(2-methoxyethyl)amino]-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]hex-4-en-3-one is CCCc1c(CCC(=O)/C=C/CN(CCOC)CCOC)sc2ncnc(Nc3ccc(F)c(Cl)c3)c12.
What is the InChIKey of (E)-6-[bis(2-methoxyethyl)amino]-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]hex-4-en-3-one?
The InChIKey is GPFOEHHDAQLNPK-FNORWQNLSA-N. The full InChI is InChI=1S/C27H34ClFN4O3S/c1-4-6-21-24(11-9-20(34)7-5-12-33(13-15-35-2)14-16-36-3)37-27-25(21)26(30-18-31-27)32-19-8-10-23(29)22(28)17-19/h5,7-8,10,17-18H,4,6,9,11-16H2,1-3H3,(H,30,31,32)/b7-5+.
What are the key properties of (E)-6-[bis(2-methoxyethyl)amino]-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]hex-4-en-3-one?
(E)-6-[bis(2-methoxyethyl)amino]-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]hex-4-en-3-one has a molecular weight of 549.11 g/mol, XLogP of 5.83, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[bis(2-methoxyethyl)amino]-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]hex-4-en-3-one is sourced from PubChem (CID 70915432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).