N-[2-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C30H36F2N8O3 — CID 139377814

IUPACN-[2-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(F)c(F)cc3C(C)(O)CC)n2)c(OC)cc1N1CC[C@H]2CN(C)C[C@H]21
InChIInChI=1S/C30H36F2N8O3/c1-6-27(41)35-22-12-23(26(43-5)13-24(22)40-9-8-17-14-39(4)15-25(17)40)37-29-34-16-33-28(38-29)36-21-11-20(32)19(31)10-18(21)30(3,42)7-2/h6,10-13,16-17,25,42H,1,7-9,14-15H2,2-5H3,(H,35,41)(H2,33,34,36,37,38)/t17-,25+,30?/m0/s1
InChIKeyIBZAELMPACLLJJ-PPPWRGRISA-N
MW594.67 g/mol
LogP4.53
Rot. Bonds10

About N-[2-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 139377814) has the molecular formula C30H36F2N8O3 and a molecular weight of 594.67 g/mol. Its IUPAC name is N-[2-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID139377814
Molecular FormulaC30H36F2N8O3
Molecular Weight594.67 g/mol
Exact Mass594.29
IUPAC NameN-[2-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(F)c(F)cc3C(C)(O)CC)n2)c(OC)cc1N1CC[C@H]2CN(C)C[C@H]21
InChIInChI=1S/C30H36F2N8O3/c1-6-27(41)35-22-12-23(26(43-5)13-24(22)40-9-8-17-14-39(4)15-25(17)40)37-29-34-16-33-28(38-29)36-21-11-20(32)19(31)10-18(21)30(3,42)7-2/h6,10-13,16-17,25,42H,1,7-9,14-15H2,2-5H3,(H,35,41)(H2,33,34,36,37,38)/t17-,25+,30?/m0/s1
InChIKeyIBZAELMPACLLJJ-PPPWRGRISA-N
XLogP4.53
TPSA127.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.67
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 139377814) is N-[2-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(F)c(F)cc3C(C)(O)CC)n2)c(OC)cc1N1CC[C@H]2CN(C)C[C@H]21.
What is the InChIKey of N-[2-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is IBZAELMPACLLJJ-PPPWRGRISA-N. The full InChI is InChI=1S/C30H36F2N8O3/c1-6-27(41)35-22-12-23(26(43-5)13-24(22)40-9-8-17-14-39(4)15-25(17)40)37-29-34-16-33-28(38-29)36-21-11-20(32)19(31)10-18(21)30(3,42)7-2/h6,10-13,16-17,25,42H,1,7-9,14-15H2,2-5H3,(H,35,41)(H2,33,34,36,37,38)/t17-,25+,30?/m0/s1.
What are the key properties of N-[2-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[2-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 594.67 g/mol, XLogP of 4.53, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 139377814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).