N-[3-[[4-[3-[amino(hydroxy)methyl]indol-1-yl]-5-fluoropyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

C32H31FN8O3 — CID 139423237

IUPACN-[3-[[4-[3-[amino(hydroxy)methyl]indol-1-yl]-5-fluoropyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Nc3ncc(F)c(-n4cc(C(N)O)c5ccccc54)n3)c2)c1
InChIInChI=1S/C32H31FN8O3/c1-40(2)15-7-14-28(42)36-21-9-5-8-20(16-21)31(44)37-22-10-6-11-23(17-22)38-32-35-18-26(33)30(39-32)41-19-25(29(34)43)24-12-3-4-13-27(24)41/h3-14,16-19,29,43H,15,34H2,1-2H3,(H,36,42)(H,37,44)(H,35,38,39)/b14-7+
InChIKeyLQLIUUCFQSEOGA-VGOFMYFVSA-N
MW594.65 g/mol
LogP4.56
Rot. Bonds10

About N-[3-[[4-[3-[amino(hydroxy)methyl]indol-1-yl]-5-fluoropyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

N-[3-[[4-[3-[amino(hydroxy)methyl]indol-1-yl]-5-fluoropyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (PubChem CID 139423237) has the molecular formula C32H31FN8O3 and a molecular weight of 594.65 g/mol. Its IUPAC name is N-[3-[[4-[3-[amino(hydroxy)methyl]indol-1-yl]-5-fluoropyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-[3-[[4-[3-[amino(hydroxy)methyl]indol-1-yl]-5-fluoropyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
PubChem CID139423237
Molecular FormulaC32H31FN8O3
Molecular Weight594.65 g/mol
Exact Mass594.25
IUPAC NameN-[3-[[4-[3-[amino(hydroxy)methyl]indol-1-yl]-5-fluoropyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Nc3ncc(F)c(-n4cc(C(N)O)c5ccccc54)n3)c2)c1
InChIInChI=1S/C32H31FN8O3/c1-40(2)15-7-14-28(42)36-21-9-5-8-20(16-21)31(44)37-22-10-6-11-23(17-22)38-32-35-18-26(33)30(39-32)41-19-25(29(34)43)24-12-3-4-13-27(24)41/h3-14,16-19,29,43H,15,34H2,1-2H3,(H,36,42)(H,37,44)(H,35,38,39)/b14-7+
InChIKeyLQLIUUCFQSEOGA-VGOFMYFVSA-N
XLogP4.56
TPSA150.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.65
LogP ≤ 54.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[3-[amino(hydroxy)methyl]indol-1-yl]-5-fluoropyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The IUPAC name of N-[3-[[4-[3-[amino(hydroxy)methyl]indol-1-yl]-5-fluoropyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (CID 139423237) is N-[3-[[4-[3-[amino(hydroxy)methyl]indol-1-yl]-5-fluoropyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.
What is the SMILES notation for N-[3-[[4-[3-[amino(hydroxy)methyl]indol-1-yl]-5-fluoropyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The canonical SMILES for N-[3-[[4-[3-[amino(hydroxy)methyl]indol-1-yl]-5-fluoropyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Nc3ncc(F)c(-n4cc(C(N)O)c5ccccc54)n3)c2)c1.
What is the InChIKey of N-[3-[[4-[3-[amino(hydroxy)methyl]indol-1-yl]-5-fluoropyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The InChIKey is LQLIUUCFQSEOGA-VGOFMYFVSA-N. The full InChI is InChI=1S/C32H31FN8O3/c1-40(2)15-7-14-28(42)36-21-9-5-8-20(16-21)31(44)37-22-10-6-11-23(17-22)38-32-35-18-26(33)30(39-32)41-19-25(29(34)43)24-12-3-4-13-27(24)41/h3-14,16-19,29,43H,15,34H2,1-2H3,(H,36,42)(H,37,44)(H,35,38,39)/b14-7+.
What are the key properties of N-[3-[[4-[3-[amino(hydroxy)methyl]indol-1-yl]-5-fluoropyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
N-[3-[[4-[3-[amino(hydroxy)methyl]indol-1-yl]-5-fluoropyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide has a molecular weight of 594.65 g/mol, XLogP of 4.56, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[3-[amino(hydroxy)methyl]indol-1-yl]-5-fluoropyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is sourced from PubChem (CID 139423237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).