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

C32H38FN7O2S — CID 155534513

IUPAC(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
SMILESC/C=C\C(=O)Nc1cc(Nc2nc3c(c(-c4cn(C)c5ccc(F)cc45)n2)CSCC3)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C32H38FN7O2S/c1-7-8-30(41)34-25-16-26(29(42-6)17-28(25)39(4)13-12-38(2)3)36-32-35-24-11-14-43-19-23(24)31(37-32)22-18-40(5)27-10-9-20(33)15-21(22)27/h7-10,15-18H,11-14,19H2,1-6H3,(H,34,41)(H,35,36,37)/b8-7-
InChIKeyRATPJNQTTXKTBN-FPLPWBNLSA-N
MW603.77 g/mol
LogP5.83
Rot. Bonds10

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

(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide (PubChem CID 155534513) has the molecular formula C32H38FN7O2S and a molecular weight of 603.77 g/mol. Its IUPAC name is (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
PubChem CID155534513
Molecular FormulaC32H38FN7O2S
Molecular Weight603.77 g/mol
Exact Mass603.28
IUPAC Name(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
SMILESC/C=C\C(=O)Nc1cc(Nc2nc3c(c(-c4cn(C)c5ccc(F)cc45)n2)CSCC3)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C32H38FN7O2S/c1-7-8-30(41)34-25-16-26(29(42-6)17-28(25)39(4)13-12-38(2)3)36-32-35-24-11-14-43-19-23(24)31(37-32)22-18-40(5)27-10-9-20(33)15-21(22)27/h7-10,15-18H,11-14,19H2,1-6H3,(H,34,41)(H,35,36,37)/b8-7-
InChIKeyRATPJNQTTXKTBN-FPLPWBNLSA-N
XLogP5.83
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.77
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-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)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide?
The IUPAC name of (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide (CID 155534513) is (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide.
What is the SMILES notation for (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide?
The canonical SMILES for (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide is C/C=C\C(=O)Nc1cc(Nc2nc3c(c(-c4cn(C)c5ccc(F)cc45)n2)CSCC3)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)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide?
The InChIKey is RATPJNQTTXKTBN-FPLPWBNLSA-N. The full InChI is InChI=1S/C32H38FN7O2S/c1-7-8-30(41)34-25-16-26(29(42-6)17-28(25)39(4)13-12-38(2)3)36-32-35-24-11-14-43-19-23(24)31(37-32)22-18-40(5)27-10-9-20(33)15-21(22)27/h7-10,15-18H,11-14,19H2,1-6H3,(H,34,41)(H,35,36,37)/b8-7-.
What are the key properties of (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide?
(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide has a molecular weight of 603.77 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide is sourced from PubChem (CID 155534513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).