4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide

C42H54F6N14O6 — CID 25233638

IUPAC4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
SMILESNC(N)=NCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3OC3CCNCC3)ncn2)c1OC1CCNCC1
InChIInChI=1S/C42H54F6N14O6/c43-41(44,45)23-17-27(59-33(63)5-1-3-11-55-39(49)50)35(67-25-7-13-53-14-8-25)29(19-23)61-37(65)31-21-32(58-22-57-31)38(66)62-30-20-24(42(46,47)48)18-28(36(30)68-26-9-15-54-16-10-26)60-34(64)6-2-4-12-56-40(51)52/h17-22,25-26,53-54H,1-16H2,(H,59,63)(H,60,64)(H,61,65)(H,62,66)(H4,49,50,55)(H4,51,52,56)
InChIKeyJIBHIMVDGJEKFG-UHFFFAOYSA-N
MW964.97 g/mol
LogP4.04
Rot. Bonds20

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

4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide (PubChem CID 25233638) has the molecular formula C42H54F6N14O6 and a molecular weight of 964.97 g/mol. Its IUPAC name is 4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
PubChem CID25233638
Molecular FormulaC42H54F6N14O6
Molecular Weight964.97 g/mol
Exact Mass964.43
IUPAC Name4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
SMILESNC(N)=NCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3OC3CCNCC3)ncn2)c1OC1CCNCC1
InChIInChI=1S/C42H54F6N14O6/c43-41(44,45)23-17-27(59-33(63)5-1-3-11-55-39(49)50)35(67-25-7-13-53-14-8-25)29(19-23)61-37(65)31-21-32(58-22-57-31)38(66)62-30-20-24(42(46,47)48)18-28(36(30)68-26-9-15-54-16-10-26)60-34(64)6-2-4-12-56-40(51)52/h17-22,25-26,53-54H,1-16H2,(H,59,63)(H,60,64)(H,61,65)(H,62,66)(H4,49,50,55)(H4,51,52,56)
InChIKeyJIBHIMVDGJEKFG-UHFFFAOYSA-N
XLogP4.04
TPSA313.50 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.97
LogP ≤ 54.04
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 4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide (CID 25233638) is 4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide is NC(N)=NCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3OC3CCNCC3)ncn2)c1OC1CCNCC1.
What is the InChIKey of 4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is JIBHIMVDGJEKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54F6N14O6/c43-41(44,45)23-17-27(59-33(63)5-1-3-11-55-39(49)50)35(67-25-7-13-53-14-8-25)29(19-23)61-37(65)31-21-32(58-22-57-31)38(66)62-30-20-24(42(46,47)48)18-28(36(30)68-26-9-15-54-16-10-26)60-34(64)6-2-4-12-56-40(51)52/h17-22,25-26,53-54H,1-16H2,(H,59,63)(H,60,64)(H,61,65)(H,62,66)(H4,49,50,55)(H4,51,52,56).
What are the key properties of 4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide?
4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 964.97 g/mol, XLogP of 4.04, 20 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 25233638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).