6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide

C40H52F4N14O6 — CID 91005778

IUPAC6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
SMILESNC(N)=NCCCCC(=O)Nc1cc(CF)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3OC3CCNC3)ncn2)c1OC1CCNC1
InChIInChI=1S/C40H52F4N14O6/c41-18-22-13-26(55-32(59)5-1-3-9-51-38(45)46)34(63-24-7-11-49-19-24)27(14-22)57-36(61)30-17-31(54-21-53-30)37(62)58-29-16-23(40(42,43)44)15-28(35(29)64-25-8-12-50-20-25)56-33(60)6-2-4-10-52-39(47)48/h13-17,21,24-25,49-50H,1-12,18-20H2,(H,55,59)(H,56,60)(H,57,61)(H,58,62)(H4,45,46,51)(H4,47,48,52)
InChIKeySFTKTZMRQFFMSJ-UHFFFAOYSA-N
MW900.94 g/mol
LogP2.72
Rot. Bonds21

About 6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide

6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide (PubChem CID 91005778) has the molecular formula C40H52F4N14O6 and a molecular weight of 900.94 g/mol. Its IUPAC name is 6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
PubChem CID91005778
Molecular FormulaC40H52F4N14O6
Molecular Weight900.94 g/mol
Exact Mass900.41
IUPAC Name6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
SMILESNC(N)=NCCCCC(=O)Nc1cc(CF)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3OC3CCNC3)ncn2)c1OC1CCNC1
InChIInChI=1S/C40H52F4N14O6/c41-18-22-13-26(55-32(59)5-1-3-9-51-38(45)46)34(63-24-7-11-49-19-24)27(14-22)57-36(61)30-17-31(54-21-53-30)37(62)58-29-16-23(40(42,43)44)15-28(35(29)64-25-8-12-50-20-25)56-33(60)6-2-4-10-52-39(47)48/h13-17,21,24-25,49-50H,1-12,18-20H2,(H,55,59)(H,56,60)(H,57,61)(H,58,62)(H4,45,46,51)(H4,47,48,52)
InChIKeySFTKTZMRQFFMSJ-UHFFFAOYSA-N
XLogP2.72
TPSA313.50 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.94
LogP ≤ 52.72
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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Related Compounds

Brilacidin
CID 25023695
Brilacidin Tetrahydrochloride
CID 45275360
4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide;hexakis(2,2,2-trifluoroacetic acid)
CID 155566224
4,6-Pyrimidinedicarboxamide, N4,N6-bis[3-[[5-[(aminoiminomethyl)amino]-1-oxopentyl]amino]-2-[(3R)-3-pyrrolidinyloxy]-5-(trifluoromethyl)phenyl]-, hydrochloride (1:4)
CID 129631716
4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]-N-[2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide
CID 16062157
4-N,6-N-bis[[4-(difluoromethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 20824268
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide
CID 25003558
4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
CID 25233638
4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
CID 25233639
4-N,6-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
CID 44632501
tert-butyl (3R)-3-[2-[[6-[[2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 59293615
tert-butyl (3R)-3-[2-amino-6-[[6-[[3-amino-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 59293616

Frequently Asked Questions

What is the IUPAC name of 6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide (CID 91005778) is 6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide is NC(N)=NCCCCC(=O)Nc1cc(CF)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3OC3CCNC3)ncn2)c1OC1CCNC1.
What is the InChIKey of 6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is SFTKTZMRQFFMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52F4N14O6/c41-18-22-13-26(55-32(59)5-1-3-9-51-38(45)46)34(63-24-7-11-49-19-24)27(14-22)57-36(61)30-17-31(54-21-53-30)37(62)58-29-16-23(40(42,43)44)15-28(35(29)64-25-8-12-50-20-25)56-33(60)6-2-4-10-52-39(47)48/h13-17,21,24-25,49-50H,1-12,18-20H2,(H,55,59)(H,56,60)(H,57,61)(H,58,62)(H4,45,46,51)(H4,47,48,52).
What are the key properties of 6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide?
6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 900.94 g/mol, XLogP of 2.72, 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-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 91005778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).