N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide

C30H38F2N8O3 — CID 139378015

IUPACN-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(F)c(F)cc3C(C)(O)CC)n2)c(OC)cc1N1CCC[C@@H]1CN(C)C
InChIInChI=1S/C30H38F2N8O3/c1-7-27(41)35-23-14-24(26(43-6)15-25(23)40-11-9-10-18(40)16-39(4)5)37-29-34-17-33-28(38-29)36-22-13-21(32)20(31)12-19(22)30(3,42)8-2/h7,12-15,17-18,42H,1,8-11,16H2,2-6H3,(H,35,41)(H2,33,34,36,37,38)/t18-,30?/m1/s1
InChIKeyNOTKEBYHDOJLEM-VITKDRCNSA-N
MW596.68 g/mol
LogP4.92
Rot. Bonds12

About N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 139378015) has the molecular formula C30H38F2N8O3 and a molecular weight of 596.68 g/mol. Its IUPAC name is N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
PubChem CID139378015
Molecular FormulaC30H38F2N8O3
Molecular Weight596.68 g/mol
Exact Mass596.30
IUPAC NameN-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(F)c(F)cc3C(C)(O)CC)n2)c(OC)cc1N1CCC[C@@H]1CN(C)C
InChIInChI=1S/C30H38F2N8O3/c1-7-27(41)35-23-14-24(26(43-6)15-25(23)40-11-9-10-18(40)16-39(4)5)37-29-34-17-33-28(38-29)36-22-13-21(32)20(31)12-19(22)30(3,42)8-2/h7,12-15,17-18,42H,1,8-11,16H2,2-6H3,(H,35,41)(H2,33,34,36,37,38)/t18-,30?/m1/s1
InChIKeyNOTKEBYHDOJLEM-VITKDRCNSA-N
XLogP4.92
TPSA127.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.68
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 139378015) is N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(F)c(F)cc3C(C)(O)CC)n2)c(OC)cc1N1CCC[C@@H]1CN(C)C.
What is the InChIKey of N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is NOTKEBYHDOJLEM-VITKDRCNSA-N. The full InChI is InChI=1S/C30H38F2N8O3/c1-7-27(41)35-23-14-24(26(43-6)15-25(23)40-11-9-10-18(40)16-39(4)5)37-29-34-17-33-28(38-29)36-22-13-21(32)20(31)12-19(22)30(3,42)8-2/h7,12-15,17-18,42H,1,8-11,16H2,2-6H3,(H,35,41)(H2,33,34,36,37,38)/t18-,30?/m1/s1.
What are the key properties of N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 596.68 g/mol, XLogP of 4.92, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 139378015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).