(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]hex-2-enamide

C34H42FN7O4S — CID 155547214

IUPAC(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]hex-2-enamide
SMILESCCC/C=C\C(=O)Nc1cc(Nc2nc3c(c(-c4cn(C)c5ccc(F)cc45)n2)CS(=O)(=O)CC3)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C34H42FN7O4S/c1-7-8-9-10-32(43)36-27-18-28(31(46-6)19-30(27)41(4)15-14-40(2)3)38-34-37-26-13-16-47(44,45)21-25(26)33(39-34)24-20-42(5)29-12-11-22(35)17-23(24)29/h9-12,17-20H,7-8,13-16,21H2,1-6H3,(H,36,43)(H,37,38,39)/b10-9-
InChIKeyORXFYYXCKYFZKL-KTKRTIGZSA-N
MW663.82 g/mol
LogP5.29
Rot. Bonds12

About (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]hex-2-enamide

(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]hex-2-enamide (PubChem CID 155547214) has the molecular formula C34H42FN7O4S and a molecular weight of 663.82 g/mol. Its IUPAC name is (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]hex-2-enamide.

Molecular Properties

Compound Name(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]hex-2-enamide
PubChem CID155547214
Molecular FormulaC34H42FN7O4S
Molecular Weight663.82 g/mol
Exact Mass663.30
IUPAC Name(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]hex-2-enamide
SMILESCCC/C=C\C(=O)Nc1cc(Nc2nc3c(c(-c4cn(C)c5ccc(F)cc45)n2)CS(=O)(=O)CC3)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C34H42FN7O4S/c1-7-8-9-10-32(43)36-27-18-28(31(46-6)19-30(27)41(4)15-14-40(2)3)38-34-37-26-13-16-47(44,45)21-25(26)33(39-34)24-20-42(5)29-12-11-22(35)17-23(24)29/h9-12,17-20H,7-8,13-16,21H2,1-6H3,(H,36,43)(H,37,38,39)/b10-9-
InChIKeyORXFYYXCKYFZKL-KTKRTIGZSA-N
XLogP5.29
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.82
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]hex-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]hex-2-enamide?
The IUPAC name of (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]hex-2-enamide (CID 155547214) is (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]hex-2-enamide.
What is the SMILES notation for (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]hex-2-enamide?
The canonical SMILES for (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]hex-2-enamide is CCC/C=C\C(=O)Nc1cc(Nc2nc3c(c(-c4cn(C)c5ccc(F)cc45)n2)CS(=O)(=O)CC3)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]hex-2-enamide?
The InChIKey is ORXFYYXCKYFZKL-KTKRTIGZSA-N. The full InChI is InChI=1S/C34H42FN7O4S/c1-7-8-9-10-32(43)36-27-18-28(31(46-6)19-30(27)41(4)15-14-40(2)3)38-34-37-26-13-16-47(44,45)21-25(26)33(39-34)24-20-42(5)29-12-11-22(35)17-23(24)29/h9-12,17-20H,7-8,13-16,21H2,1-6H3,(H,36,43)(H,37,38,39)/b10-9-.
What are the key properties of (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]hex-2-enamide?
(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]hex-2-enamide has a molecular weight of 663.82 g/mol, XLogP of 5.29, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]hex-2-enamide is sourced from PubChem (CID 155547214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).