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

C34H43N7O4S — CID 155516959

IUPAC(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]hex-2-enamide
SMILESCCC/C=C\C(=O)Nc1cc(Nc2nc3c(c(-c4cn(C)c5ccccc45)n2)CS(=O)(=O)CC3)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C34H43N7O4S/c1-7-8-9-14-32(42)35-27-19-28(31(45-6)20-30(27)40(4)17-16-39(2)3)37-34-36-26-15-18-46(43,44)22-25(26)33(38-34)24-21-41(5)29-13-11-10-12-23(24)29/h9-14,19-21H,7-8,15-18,22H2,1-6H3,(H,35,42)(H,36,37,38)/b14-9-
InChIKeyOYVSCUKHALCSSY-ZROIWOOFSA-N
MW645.83 g/mol
LogP5.15
Rot. Bonds12

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

(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]hex-2-enamide (PubChem CID 155516959) has the molecular formula C34H43N7O4S and a molecular weight of 645.83 g/mol. Its IUPAC name is (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]hex-2-enamide.

Molecular Properties

Compound Name(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]hex-2-enamide
PubChem CID155516959
Molecular FormulaC34H43N7O4S
Molecular Weight645.83 g/mol
Exact Mass645.31
IUPAC Name(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]hex-2-enamide
SMILESCCC/C=C\C(=O)Nc1cc(Nc2nc3c(c(-c4cn(C)c5ccccc45)n2)CS(=O)(=O)CC3)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C34H43N7O4S/c1-7-8-9-14-32(42)35-27-19-28(31(45-6)20-30(27)40(4)17-16-39(2)3)37-34-36-26-15-18-46(43,44)22-25(26)33(38-34)24-21-41(5)29-13-11-10-12-23(24)29/h9-14,19-21H,7-8,15-18,22H2,1-6H3,(H,35,42)(H,36,37,38)/b14-9-
InChIKeyOYVSCUKHALCSSY-ZROIWOOFSA-N
XLogP5.15
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.83
LogP ≤ 55.15
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]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]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]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]hex-2-enamide?
The IUPAC name of (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]hex-2-enamide (CID 155516959) is (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]hex-2-enamide.
What is the SMILES notation for (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]hex-2-enamide?
The canonical SMILES for (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]hex-2-enamide is CCC/C=C\C(=O)Nc1cc(Nc2nc3c(c(-c4cn(C)c5ccccc45)n2)CS(=O)(=O)CC3)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]hex-2-enamide?
The InChIKey is OYVSCUKHALCSSY-ZROIWOOFSA-N. The full InChI is InChI=1S/C34H43N7O4S/c1-7-8-9-14-32(42)35-27-19-28(31(45-6)20-30(27)40(4)17-16-39(2)3)37-34-36-26-15-18-46(43,44)22-25(26)33(38-34)24-21-41(5)29-13-11-10-12-23(24)29/h9-14,19-21H,7-8,15-18,22H2,1-6H3,(H,35,42)(H,36,37,38)/b14-9-.
What are the key properties of (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]hex-2-enamide?
(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]hex-2-enamide has a molecular weight of 645.83 g/mol, XLogP of 5.15, 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]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]hex-2-enamide is sourced from PubChem (CID 155516959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).