1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2R)-1-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide

C60H74F2N14O5 — CID 139394374

IUPAC1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2R)-1-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCC(C(=O)N[C@H](CC(C)C)C(=O)N(c3ccc(CN4CCN(CC)CC4)cn3)c3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)CC2)cc1
InChIInChI=1S/C60H74F2N14O5/c1-10-63-58(80)56-70-69-55(45-29-44(36(5)6)50(77)30-51(45)78)75(56)43-15-12-39(13-16-43)33-72-20-18-41(19-21-72)57(79)67-48(26-35(3)4)59(81)76(52-17-14-40(31-64-52)34-73-24-22-71(11-2)23-25-73)60-65-32-47(62)53(68-60)42-27-46(61)54-49(28-42)74(37(7)8)38(9)66-54/h12-17,27-32,35-37,41,48,77-78H,10-11,18-26,33-34H2,1-9H3,(H,63,80)(H,67,79)/t48-/m1/s1
InChIKeyUVJJNUUNNPMSJG-QSCHNALKSA-N
MW1109.34 g/mol
LogP8.83
Rot. Bonds19

About 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2R)-1-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide

1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2R)-1-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide (PubChem CID 139394374) has the molecular formula C60H74F2N14O5 and a molecular weight of 1109.34 g/mol. Its IUPAC name is 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2R)-1-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2R)-1-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide
PubChem CID139394374
Molecular FormulaC60H74F2N14O5
Molecular Weight1109.34 g/mol
Exact Mass1108.59
IUPAC Name1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2R)-1-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCC(C(=O)N[C@H](CC(C)C)C(=O)N(c3ccc(CN4CCN(CC)CC4)cn3)c3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)CC2)cc1
InChIInChI=1S/C60H74F2N14O5/c1-10-63-58(80)56-70-69-55(45-29-44(36(5)6)50(77)30-51(45)78)75(56)43-15-12-39(13-16-43)33-72-20-18-41(19-21-72)57(79)67-48(26-35(3)4)59(81)76(52-17-14-40(31-64-52)34-73-24-22-71(11-2)23-25-73)60-65-32-47(62)53(68-60)42-27-46(61)54-49(28-42)74(37(7)8)38(9)66-54/h12-17,27-32,35-37,41,48,77-78H,10-11,18-26,33-34H2,1-9H3,(H,63,80)(H,67,79)/t48-/m1/s1
InChIKeyUVJJNUUNNPMSJG-QSCHNALKSA-N
XLogP8.83
TPSA215.89 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.34
LogP ≤ 58.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2R)-1-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2R)-1-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2R)-1-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide (CID 139394374) is 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2R)-1-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2R)-1-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2R)-1-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCC(C(=O)N[C@H](CC(C)C)C(=O)N(c3ccc(CN4CCN(CC)CC4)cn3)c3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)CC2)cc1.
What is the InChIKey of 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2R)-1-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide?
The InChIKey is UVJJNUUNNPMSJG-QSCHNALKSA-N. The full InChI is InChI=1S/C60H74F2N14O5/c1-10-63-58(80)56-70-69-55(45-29-44(36(5)6)50(77)30-51(45)78)75(56)43-15-12-39(13-16-43)33-72-20-18-41(19-21-72)57(79)67-48(26-35(3)4)59(81)76(52-17-14-40(31-64-52)34-73-24-22-71(11-2)23-25-73)60-65-32-47(62)53(68-60)42-27-46(61)54-49(28-42)74(37(7)8)38(9)66-54/h12-17,27-32,35-37,41,48,77-78H,10-11,18-26,33-34H2,1-9H3,(H,63,80)(H,67,79)/t48-/m1/s1.
What are the key properties of 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2R)-1-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide?
1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2R)-1-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide has a molecular weight of 1109.34 g/mol, XLogP of 8.83, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2R)-1-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 139394374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).