6-[[5-fluoro-4-[7-fluoro-2-[2-[(2R)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-[(2S)-2-methyl-2-prop-2-enylmorpholin-4-yl]methyl]cyclopropyl]ethyl]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]pyridine-3-carbaldehyde

C54H57F4N13O2 — CID 153398806

IUPAC6-[[5-fluoro-4-[7-fluoro-2-[2-[(2R)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-[(2S)-2-methyl-2-prop-2-enylmorpholin-4-yl]methyl]cyclopropyl]ethyl]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]pyridine-3-carbaldehyde
SMILESC=CC[C@@]1(C)CN(C(C2=CN=C(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)CC2)[C@@H]2CC2CCc2nc3c(F)cc(-c4nc(Nc5ccc(C=O)cn5)ncc4F)cc3n2C(C)C)CCO1
InChIInChI=1S/C54H57F4N13O2/c1-8-15-54(7)28-69(16-17-73-54)51(34-10-13-45(60-24-34)65-53-62-25-40(57)47(67-53)35-19-38(55)49-42(21-35)70(29(2)3)31(6)63-49)37-18-33(37)11-14-46-66-50-39(56)20-36(22-43(50)71(46)30(4)5)48-41(58)26-61-52(68-48)64-44-12-9-32(27-72)23-59-44/h8-9,12,19-27,29-30,33,37,51H,1,10-11,13-18,28H2,2-7H3,(H,59,61,64,68)(H,60,62,65,67)/t33?,37-,51?,54+/m1/s1
InChIKeyJWWNYVKVOVGQGD-QNVUUXECSA-N
MW996.13 g/mol
LogP11.07
Rot. Bonds16

About 6-[[5-fluoro-4-[7-fluoro-2-[2-[(2R)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-[(2S)-2-methyl-2-prop-2-enylmorpholin-4-yl]methyl]cyclopropyl]ethyl]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]pyridine-3-carbaldehyde

6-[[5-fluoro-4-[7-fluoro-2-[2-[(2R)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-[(2S)-2-methyl-2-prop-2-enylmorpholin-4-yl]methyl]cyclopropyl]ethyl]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]pyridine-3-carbaldehyde (PubChem CID 153398806) has the molecular formula C54H57F4N13O2 and a molecular weight of 996.13 g/mol. Its IUPAC name is 6-[[5-fluoro-4-[7-fluoro-2-[2-[(2R)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-[(2S)-2-methyl-2-prop-2-enylmorpholin-4-yl]methyl]cyclopropyl]ethyl]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[[5-fluoro-4-[7-fluoro-2-[2-[(2R)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-[(2S)-2-methyl-2-prop-2-enylmorpholin-4-yl]methyl]cyclopropyl]ethyl]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]pyridine-3-carbaldehyde
PubChem CID153398806
Molecular FormulaC54H57F4N13O2
Molecular Weight996.13 g/mol
Exact Mass995.47
IUPAC Name6-[[5-fluoro-4-[7-fluoro-2-[2-[(2R)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-[(2S)-2-methyl-2-prop-2-enylmorpholin-4-yl]methyl]cyclopropyl]ethyl]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]pyridine-3-carbaldehyde
SMILESC=CC[C@@]1(C)CN(C(C2=CN=C(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)CC2)[C@@H]2CC2CCc2nc3c(F)cc(-c4nc(Nc5ccc(C=O)cn5)ncc4F)cc3n2C(C)C)CCO1
InChIInChI=1S/C54H57F4N13O2/c1-8-15-54(7)28-69(16-17-73-54)51(34-10-13-45(60-24-34)65-53-62-25-40(57)47(67-53)35-19-38(55)49-42(21-35)70(29(2)3)31(6)63-49)37-18-33(37)11-14-46-66-50-39(56)20-36(22-43(50)71(46)30(4)5)48-41(58)26-61-52(68-48)64-44-12-9-32(27-72)23-59-44/h8-9,12,19-27,29-30,33,37,51H,1,10-11,13-18,28H2,2-7H3,(H,59,61,64,68)(H,60,62,65,67)/t33?,37-,51?,54+/m1/s1
InChIKeyJWWNYVKVOVGQGD-QNVUUXECSA-N
XLogP11.07
TPSA166.05 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.13
LogP ≤ 511.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 6-[[5-fluoro-4-[7-fluoro-2-[2-[(2R)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-[(2S)-2-methyl-2-prop-2-enylmorpholin-4-yl]methyl]cyclopropyl]ethyl]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]pyridine-3-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-4-[7-fluoro-2-[2-[(2R)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-[(2S)-2-methyl-2-prop-2-enylmorpholin-4-yl]methyl]cyclopropyl]ethyl]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]pyridine-3-carbaldehyde?
The IUPAC name of 6-[[5-fluoro-4-[7-fluoro-2-[2-[(2R)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-[(2S)-2-methyl-2-prop-2-enylmorpholin-4-yl]methyl]cyclopropyl]ethyl]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]pyridine-3-carbaldehyde (CID 153398806) is 6-[[5-fluoro-4-[7-fluoro-2-[2-[(2R)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-[(2S)-2-methyl-2-prop-2-enylmorpholin-4-yl]methyl]cyclopropyl]ethyl]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]pyridine-3-carbaldehyde.
What is the SMILES notation for 6-[[5-fluoro-4-[7-fluoro-2-[2-[(2R)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-[(2S)-2-methyl-2-prop-2-enylmorpholin-4-yl]methyl]cyclopropyl]ethyl]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]pyridine-3-carbaldehyde?
The canonical SMILES for 6-[[5-fluoro-4-[7-fluoro-2-[2-[(2R)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-[(2S)-2-methyl-2-prop-2-enylmorpholin-4-yl]methyl]cyclopropyl]ethyl]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]pyridine-3-carbaldehyde is C=CC[C@@]1(C)CN(C(C2=CN=C(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)CC2)[C@@H]2CC2CCc2nc3c(F)cc(-c4nc(Nc5ccc(C=O)cn5)ncc4F)cc3n2C(C)C)CCO1.
What is the InChIKey of 6-[[5-fluoro-4-[7-fluoro-2-[2-[(2R)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-[(2S)-2-methyl-2-prop-2-enylmorpholin-4-yl]methyl]cyclopropyl]ethyl]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]pyridine-3-carbaldehyde?
The InChIKey is JWWNYVKVOVGQGD-QNVUUXECSA-N. The full InChI is InChI=1S/C54H57F4N13O2/c1-8-15-54(7)28-69(16-17-73-54)51(34-10-13-45(60-24-34)65-53-62-25-40(57)47(67-53)35-19-38(55)49-42(21-35)70(29(2)3)31(6)63-49)37-18-33(37)11-14-46-66-50-39(56)20-36(22-43(50)71(46)30(4)5)48-41(58)26-61-52(68-48)64-44-12-9-32(27-72)23-59-44/h8-9,12,19-27,29-30,33,37,51H,1,10-11,13-18,28H2,2-7H3,(H,59,61,64,68)(H,60,62,65,67)/t33?,37-,51?,54+/m1/s1.
What are the key properties of 6-[[5-fluoro-4-[7-fluoro-2-[2-[(2R)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-[(2S)-2-methyl-2-prop-2-enylmorpholin-4-yl]methyl]cyclopropyl]ethyl]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]pyridine-3-carbaldehyde?
6-[[5-fluoro-4-[7-fluoro-2-[2-[(2R)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-[(2S)-2-methyl-2-prop-2-enylmorpholin-4-yl]methyl]cyclopropyl]ethyl]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]pyridine-3-carbaldehyde has a molecular weight of 996.13 g/mol, XLogP of 11.07, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-fluoro-4-[7-fluoro-2-[2-[(2R)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-[(2S)-2-methyl-2-prop-2-enylmorpholin-4-yl]methyl]cyclopropyl]ethyl]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]pyridine-3-carbaldehyde is sourced from PubChem (CID 153398806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).