6-N-[2-[2-(aminomethylamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-4-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide

C44H69N17O4S2 — CID 130309944

IUPAC6-N-[2-[2-(aminomethylamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-4-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide
SMILESCC(C)(C)c1cc(NC(=O)CCCCN=C(N)N)c(SCCN=C(N)N)c(NC(=O)c2cc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCCN=C(N)N)c3SCCNCN)ncn2)c1
InChIInChI=1S/C44H69N17O4S2/c1-43(2,3)26-19-28(58-34(62)11-7-9-13-53-40(46)47)36(66-17-15-52-24-45)30(21-26)60-38(64)32-23-33(57-25-56-32)39(65)61-31-22-27(44(4,5)6)20-29(37(31)67-18-16-55-42(50)51)59-35(63)12-8-10-14-54-41(48)49/h19-23,25,52H,7-18,24,45H2,1-6H3,(H,58,62)(H,59,63)(H,60,64)(H,61,65)(H4,46,47,53)(H4,48,49,54)(H4,50,51,55)
InChIKeyNOQFNDBBCFGNIZ-UHFFFAOYSA-N
MW964.28 g/mol
LogP3.30
Rot. Bonds25

About 6-N-[2-[2-(aminomethylamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-4-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide

6-N-[2-[2-(aminomethylamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-4-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide (PubChem CID 130309944) has the molecular formula C44H69N17O4S2 and a molecular weight of 964.28 g/mol. Its IUPAC name is 6-N-[2-[2-(aminomethylamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-4-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name6-N-[2-[2-(aminomethylamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-4-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide
PubChem CID130309944
Molecular FormulaC44H69N17O4S2
Molecular Weight964.28 g/mol
Exact Mass963.52
IUPAC Name6-N-[2-[2-(aminomethylamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-4-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide
SMILESCC(C)(C)c1cc(NC(=O)CCCCN=C(N)N)c(SCCN=C(N)N)c(NC(=O)c2cc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCCN=C(N)N)c3SCCNCN)ncn2)c1
InChIInChI=1S/C44H69N17O4S2/c1-43(2,3)26-19-28(58-34(62)11-7-9-13-53-40(46)47)36(66-17-15-52-24-45)30(21-26)60-38(64)32-23-33(57-25-56-32)39(65)61-31-22-27(44(4,5)6)20-29(37(31)67-18-16-55-42(50)51)59-35(63)12-8-10-14-54-41(48)49/h19-23,25,52H,7-18,24,45H2,1-6H3,(H,58,62)(H,59,63)(H,60,64)(H,61,65)(H4,46,47,53)(H4,48,49,54)(H4,50,51,55)
InChIKeyNOQFNDBBCFGNIZ-UHFFFAOYSA-N
XLogP3.30
TPSA373.43 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.28
LogP ≤ 53.30
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 6-N-[2-[2-(aminomethylamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-4-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-[2-(aminomethylamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-4-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 6-N-[2-[2-(aminomethylamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-4-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide (CID 130309944) is 6-N-[2-[2-(aminomethylamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-4-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 6-N-[2-[2-(aminomethylamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-4-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 6-N-[2-[2-(aminomethylamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-4-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide is CC(C)(C)c1cc(NC(=O)CCCCN=C(N)N)c(SCCN=C(N)N)c(NC(=O)c2cc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCCN=C(N)N)c3SCCNCN)ncn2)c1.
What is the InChIKey of 6-N-[2-[2-(aminomethylamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-4-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is NOQFNDBBCFGNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H69N17O4S2/c1-43(2,3)26-19-28(58-34(62)11-7-9-13-53-40(46)47)36(66-17-15-52-24-45)30(21-26)60-38(64)32-23-33(57-25-56-32)39(65)61-31-22-27(44(4,5)6)20-29(37(31)67-18-16-55-42(50)51)59-35(63)12-8-10-14-54-41(48)49/h19-23,25,52H,7-18,24,45H2,1-6H3,(H,58,62)(H,59,63)(H,60,64)(H,61,65)(H4,46,47,53)(H4,48,49,54)(H4,50,51,55).
What are the key properties of 6-N-[2-[2-(aminomethylamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-4-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide?
6-N-[2-[2-(aminomethylamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-4-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 964.28 g/mol, XLogP of 3.30, 25 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[2-(aminomethylamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-4-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 130309944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).