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]-3-methylbut-2-enamide

C33H40FN7O2S — CID 155523567

IUPACN-[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]-3-methylbut-2-enamide
SMILESCOc1cc(N(C)CCN(C)C)c(NC(=O)C=C(C)C)cc1Nc1nc2c(c(-c3cn(C)c4ccc(F)cc34)n1)CSCC2
InChIInChI=1S/C33H40FN7O2S/c1-20(2)14-31(42)35-26-16-27(30(43-7)17-29(26)40(5)12-11-39(3)4)37-33-36-25-10-13-44-19-24(25)32(38-33)23-18-41(6)28-9-8-21(34)15-22(23)28/h8-9,14-18H,10-13,19H2,1-7H3,(H,35,42)(H,36,37,38)
InChIKeyPSOKLQRHCJEKRT-UHFFFAOYSA-N
MW617.80 g/mol
LogP6.22
Rot. Bonds10

About 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]-3-methylbut-2-enamide

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]-3-methylbut-2-enamide (PubChem CID 155523567) has the molecular formula C33H40FN7O2S and a molecular weight of 617.80 g/mol. Its IUPAC name is 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]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[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]-3-methylbut-2-enamide
PubChem CID155523567
Molecular FormulaC33H40FN7O2S
Molecular Weight617.80 g/mol
Exact Mass617.29
IUPAC NameN-[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]-3-methylbut-2-enamide
SMILESCOc1cc(N(C)CCN(C)C)c(NC(=O)C=C(C)C)cc1Nc1nc2c(c(-c3cn(C)c4ccc(F)cc34)n1)CSCC2
InChIInChI=1S/C33H40FN7O2S/c1-20(2)14-31(42)35-26-16-27(30(43-7)17-29(26)40(5)12-11-39(3)4)37-33-36-25-10-13-44-19-24(25)32(38-33)23-18-41(6)28-9-8-21(34)15-22(23)28/h8-9,14-18H,10-13,19H2,1-7H3,(H,35,42)(H,36,37,38)
InChIKeyPSOKLQRHCJEKRT-UHFFFAOYSA-N
XLogP6.22
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.80
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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]-3-methylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-3-methylbut-2-enamide?
The IUPAC name of 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]-3-methylbut-2-enamide (CID 155523567) is 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]-3-methylbut-2-enamide.
What is the SMILES notation for 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]-3-methylbut-2-enamide?
The canonical SMILES for 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]-3-methylbut-2-enamide is COc1cc(N(C)CCN(C)C)c(NC(=O)C=C(C)C)cc1Nc1nc2c(c(-c3cn(C)c4ccc(F)cc34)n1)CSCC2.
What is the InChIKey of 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]-3-methylbut-2-enamide?
The InChIKey is PSOKLQRHCJEKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN7O2S/c1-20(2)14-31(42)35-26-16-27(30(43-7)17-29(26)40(5)12-11-39(3)4)37-33-36-25-10-13-44-19-24(25)32(38-33)23-18-41(6)28-9-8-21(34)15-22(23)28/h8-9,14-18H,10-13,19H2,1-7H3,(H,35,42)(H,36,37,38).
What are the key properties of 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]-3-methylbut-2-enamide?
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]-3-methylbut-2-enamide has a molecular weight of 617.80 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-3-methylbut-2-enamide is sourced from PubChem (CID 155523567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).