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

C40H54F2N14O6 — CID 90334215

IUPAC4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide
SMILESNC(N)=NCCCCC(=O)Nc1cc(CF)cc(NC(=O)c2cc(C(=O)Nc3cc(CF)cc(NC(=O)CCCCN=C(N)N)c3OC3CCNC3)ncn2)c1OC1CCNC1
InChIInChI=1S/C40H54F2N14O6/c41-18-23-13-27(53-33(57)5-1-3-9-49-39(43)44)35(61-25-7-11-47-20-25)29(15-23)55-37(59)31-17-32(52-22-51-31)38(60)56-30-16-24(19-42)14-28(36(30)62-26-8-12-48-21-26)54-34(58)6-2-4-10-50-40(45)46/h13-17,22,25-26,47-48H,1-12,18-21H2,(H,53,57)(H,54,58)(H,55,59)(H,56,60)(H4,43,44,49)(H4,45,46,50)
InChIKeyCNXNIPLXVDYTAP-UHFFFAOYSA-N
MW864.96 g/mol
LogP2.17
Rot. Bonds22

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

4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide (PubChem CID 90334215) has the molecular formula C40H54F2N14O6 and a molecular weight of 864.96 g/mol. Its IUPAC name is 4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide
PubChem CID90334215
Molecular FormulaC40H54F2N14O6
Molecular Weight864.96 g/mol
Exact Mass864.43
IUPAC Name4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide
SMILESNC(N)=NCCCCC(=O)Nc1cc(CF)cc(NC(=O)c2cc(C(=O)Nc3cc(CF)cc(NC(=O)CCCCN=C(N)N)c3OC3CCNC3)ncn2)c1OC1CCNC1
InChIInChI=1S/C40H54F2N14O6/c41-18-23-13-27(53-33(57)5-1-3-9-49-39(43)44)35(61-25-7-11-47-20-25)29(15-23)55-37(59)31-17-32(52-22-51-31)38(60)56-30-16-24(19-42)14-28(36(30)62-26-8-12-48-21-26)54-34(58)6-2-4-10-50-40(45)46/h13-17,22,25-26,47-48H,1-12,18-21H2,(H,53,57)(H,54,58)(H,55,59)(H,56,60)(H4,43,44,49)(H4,45,46,50)
InChIKeyCNXNIPLXVDYTAP-UHFFFAOYSA-N
XLogP2.17
TPSA313.50 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.96
LogP ≤ 52.17
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]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide (CID 90334215) is 4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide is NC(N)=NCCCCC(=O)Nc1cc(CF)cc(NC(=O)c2cc(C(=O)Nc3cc(CF)cc(NC(=O)CCCCN=C(N)N)c3OC3CCNC3)ncn2)c1OC1CCNC1.
What is the InChIKey of 4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is CNXNIPLXVDYTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54F2N14O6/c41-18-23-13-27(53-33(57)5-1-3-9-49-39(43)44)35(61-25-7-11-47-20-25)29(15-23)55-37(59)31-17-32(52-22-51-31)38(60)56-30-16-24(19-42)14-28(36(30)62-26-8-12-48-21-26)54-34(58)6-2-4-10-50-40(45)46/h13-17,22,25-26,47-48H,1-12,18-21H2,(H,53,57)(H,54,58)(H,55,59)(H,56,60)(H4,43,44,49)(H4,45,46,50).
What are the key properties of 4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide?
4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 864.96 g/mol, XLogP of 2.17, 22 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]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 90334215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).