6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(1,1-difluoroethyl)-2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide

C41H53F5N14O6 — CID 89432424

IUPAC6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(1,1-difluoroethyl)-2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
SMILESCC(F)(F)c1cc(NC(=O)CCCCN=C(N)N)c(O[C@@H]2CCNC2)c(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3O[C@@H]3CCNC3)ncn2)c1
InChIInChI=1S/C41H53F5N14O6/c1-40(42,43)22-14-26(57-32(61)6-2-4-10-53-38(47)48)34(65-24-8-12-51-19-24)28(15-22)59-36(63)30-18-31(56-21-55-30)37(64)60-29-17-23(41(44,45)46)16-27(35(29)66-25-9-13-52-20-25)58-33(62)7-3-5-11-54-39(49)50/h14-18,21,24-25,51-52H,2-13,19-20H2,1H3,(H,57,61)(H,58,62)(H,59,63)(H,60,64)(H4,47,48,53)(H4,49,50,54)/t24-,25-/m1/s1
InChIKeyOLOVWNDYYAXUKZ-JWQCQUIFSA-N
MW932.96 g/mol
LogP3.36
Rot. Bonds21

About 6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(1,1-difluoroethyl)-2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide

6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(1,1-difluoroethyl)-2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide (PubChem CID 89432424) has the molecular formula C41H53F5N14O6 and a molecular weight of 932.96 g/mol. Its IUPAC name is 6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(1,1-difluoroethyl)-2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(1,1-difluoroethyl)-2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
PubChem CID89432424
Molecular FormulaC41H53F5N14O6
Molecular Weight932.96 g/mol
Exact Mass932.42
IUPAC Name6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(1,1-difluoroethyl)-2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
SMILESCC(F)(F)c1cc(NC(=O)CCCCN=C(N)N)c(O[C@@H]2CCNC2)c(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3O[C@@H]3CCNC3)ncn2)c1
InChIInChI=1S/C41H53F5N14O6/c1-40(42,43)22-14-26(57-32(61)6-2-4-10-53-38(47)48)34(65-24-8-12-51-19-24)28(15-22)59-36(63)30-18-31(56-21-55-30)37(64)60-29-17-23(41(44,45)46)16-27(35(29)66-25-9-13-52-20-25)58-33(62)7-3-5-11-54-39(49)50/h14-18,21,24-25,51-52H,2-13,19-20H2,1H3,(H,57,61)(H,58,62)(H,59,63)(H,60,64)(H4,47,48,53)(H4,49,50,54)/t24-,25-/m1/s1
InChIKeyOLOVWNDYYAXUKZ-JWQCQUIFSA-N
XLogP3.36
TPSA313.50 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.96
LogP ≤ 53.36
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(1,1-difluoroethyl)-2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(1,1-difluoroethyl)-2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide (CID 89432424) is 6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(1,1-difluoroethyl)-2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(1,1-difluoroethyl)-2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(1,1-difluoroethyl)-2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide is CC(F)(F)c1cc(NC(=O)CCCCN=C(N)N)c(O[C@@H]2CCNC2)c(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3O[C@@H]3CCNC3)ncn2)c1.
What is the InChIKey of 6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(1,1-difluoroethyl)-2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is OLOVWNDYYAXUKZ-JWQCQUIFSA-N. The full InChI is InChI=1S/C41H53F5N14O6/c1-40(42,43)22-14-26(57-32(61)6-2-4-10-53-38(47)48)34(65-24-8-12-51-19-24)28(15-22)59-36(63)30-18-31(56-21-55-30)37(64)60-29-17-23(41(44,45)46)16-27(35(29)66-25-9-13-52-20-25)58-33(62)7-3-5-11-54-39(49)50/h14-18,21,24-25,51-52H,2-13,19-20H2,1H3,(H,57,61)(H,58,62)(H,59,63)(H,60,64)(H4,47,48,53)(H4,49,50,54)/t24-,25-/m1/s1.
What are the key properties of 6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(1,1-difluoroethyl)-2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide?
6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(1,1-difluoroethyl)-2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 932.96 g/mol, XLogP of 3.36, 21 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(1,1-difluoroethyl)-2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 89432424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).