(E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide

C33H34F2N8O3 — CID 130391215

IUPAC(E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide
SMILESO=C(/C=C/C(F)(F)CCCCN1CCOCC1)Nc1cc2c(Nc3ccc4nc(OCc5ccccc5)[nH]c4c3)ncnc2cn1
InChIInChI=1S/C33H34F2N8O3/c34-33(35,11-4-5-13-43-14-16-45-17-15-43)12-10-30(44)42-29-19-25-28(20-36-29)37-22-38-31(25)39-24-8-9-26-27(18-24)41-32(40-26)46-21-23-6-2-1-3-7-23/h1-3,6-10,12,18-20,22H,4-5,11,13-17,21H2,(H,40,41)(H,36,42,44)(H,37,38,39)/b12-10+
InChIKeySNDGCZDXCVETOZ-ZRDIBKRKSA-N
MW628.68 g/mol
LogP5.86
Rot. Bonds13

About (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide

(E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide (PubChem CID 130391215) has the molecular formula C33H34F2N8O3 and a molecular weight of 628.68 g/mol. Its IUPAC name is (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide.

Molecular Properties

Compound Name(E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide
PubChem CID130391215
Molecular FormulaC33H34F2N8O3
Molecular Weight628.68 g/mol
Exact Mass628.27
IUPAC Name(E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide
SMILESO=C(/C=C/C(F)(F)CCCCN1CCOCC1)Nc1cc2c(Nc3ccc4nc(OCc5ccccc5)[nH]c4c3)ncnc2cn1
InChIInChI=1S/C33H34F2N8O3/c34-33(35,11-4-5-13-43-14-16-45-17-15-43)12-10-30(44)42-29-19-25-28(20-36-29)37-22-38-31(25)39-24-8-9-26-27(18-24)41-32(40-26)46-21-23-6-2-1-3-7-23/h1-3,6-10,12,18-20,22H,4-5,11,13-17,21H2,(H,40,41)(H,36,42,44)(H,37,38,39)/b12-10+
InChIKeySNDGCZDXCVETOZ-ZRDIBKRKSA-N
XLogP5.86
TPSA130.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.68
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide with MolForge

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Related Compounds

N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide
CID 57118656
(E)-4,4-difluoro-7-morpholin-4-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-enamide
CID 18176190
N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide
CID 54292327
N-[4-[3-chloro-4-(furan-2-ylmethoxy)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide
CID 54008878
7-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide
CID 18535806
N-[4-(3-methoxy-4-phenylmethoxyanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 18535837
N-[4-(1H-indazol-6-ylamino)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide
CID 54204365
3-morpholin-4-ylpropyl (E)-4-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-4-oxobut-2-enoate
CID 22122641
7-(3-morpholin-4-ylpropoxy)-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 54490718
N-[4-(3-chloro-4-pyridin-2-yloxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-7-morpholin-4-ylhept-2-ynamide
CID 18535775
[4-(4-phenoxyanilino)quinazolin-6-yl] 4-(3-morpholin-4-ylpropylsulfanyl)but-2-enoate
CID 54466362
N-[4-[3-(4-fluorophenyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 169037621

Frequently Asked Questions

What is the IUPAC name of (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide?
The IUPAC name of (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide (CID 130391215) is (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide.
What is the SMILES notation for (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide?
The canonical SMILES for (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide is O=C(/C=C/C(F)(F)CCCCN1CCOCC1)Nc1cc2c(Nc3ccc4nc(OCc5ccccc5)[nH]c4c3)ncnc2cn1.
What is the InChIKey of (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide?
The InChIKey is SNDGCZDXCVETOZ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C33H34F2N8O3/c34-33(35,11-4-5-13-43-14-16-45-17-15-43)12-10-30(44)42-29-19-25-28(20-36-29)37-22-38-31(25)39-24-8-9-26-27(18-24)41-32(40-26)46-21-23-6-2-1-3-7-23/h1-3,6-10,12,18-20,22H,4-5,11,13-17,21H2,(H,40,41)(H,36,42,44)(H,37,38,39)/b12-10+.
What are the key properties of (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide?
(E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide has a molecular weight of 628.68 g/mol, XLogP of 5.86, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide is sourced from PubChem (CID 130391215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).