6-N-[3-[5-(carbamoylamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide

C40H49F6N13O7 — CID 89493098

IUPAC6-N-[3-[5-(carbamoylamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
SMILESNC(=O)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)c3O[C@H]3CCNC3)ncn2)c1O[C@H]1CCNC1
InChIInChI=1S/C40H49F6N13O7/c41-39(42,43)21-13-25(56-31(60)5-1-3-9-52-37(47)48)33(65-23-7-11-50-18-23)27(15-21)58-35(62)29-17-30(55-20-54-29)36(63)59-28-16-22(40(44,45)46)14-26(34(28)66-24-8-12-51-19-24)57-32(61)6-2-4-10-53-38(49)64/h13-17,20,23-24,50-51H,1-12,18-19H2,(H,56,60)(H,57,61)(H,58,62)(H,59,63)(H4,47,48,52)(H3,49,53,64)/t23-,24-/m0/s1
InChIKeyLFDQFUUDPBBFAX-ZEQRLZLVSA-N
MW937.90 g/mol
LogP3.66
Rot. Bonds20

About 6-N-[3-[5-(carbamoylamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide

6-N-[3-[5-(carbamoylamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide (PubChem CID 89493098) has the molecular formula C40H49F6N13O7 and a molecular weight of 937.90 g/mol. Its IUPAC name is 6-N-[3-[5-(carbamoylamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name6-N-[3-[5-(carbamoylamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
PubChem CID89493098
Molecular FormulaC40H49F6N13O7
Molecular Weight937.90 g/mol
Exact Mass937.38
IUPAC Name6-N-[3-[5-(carbamoylamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
SMILESNC(=O)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)c3O[C@H]3CCNC3)ncn2)c1O[C@H]1CCNC1
InChIInChI=1S/C40H49F6N13O7/c41-39(42,43)21-13-25(56-31(60)5-1-3-9-52-37(47)48)33(65-23-7-11-50-18-23)27(15-21)58-35(62)29-17-30(55-20-54-29)36(63)59-28-16-22(40(44,45)46)14-26(34(28)66-24-8-12-51-19-24)57-32(61)6-2-4-10-53-38(49)64/h13-17,20,23-24,50-51H,1-12,18-19H2,(H,56,60)(H,57,61)(H,58,62)(H,59,63)(H4,47,48,52)(H3,49,53,64)/t23-,24-/m0/s1
InChIKeyLFDQFUUDPBBFAX-ZEQRLZLVSA-N
XLogP3.66
TPSA304.22 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.90
LogP ≤ 53.66
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'}

Analyze 6-N-[3-[5-(carbamoylamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-N-[3-[5-(carbamoylamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 6-N-[3-[5-(carbamoylamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide (CID 89493098) is 6-N-[3-[5-(carbamoylamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 6-N-[3-[5-(carbamoylamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 6-N-[3-[5-(carbamoylamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide is NC(=O)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)c3O[C@H]3CCNC3)ncn2)c1O[C@H]1CCNC1.
What is the InChIKey of 6-N-[3-[5-(carbamoylamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is LFDQFUUDPBBFAX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C40H49F6N13O7/c41-39(42,43)21-13-25(56-31(60)5-1-3-9-52-37(47)48)33(65-23-7-11-50-18-23)27(15-21)58-35(62)29-17-30(55-20-54-29)36(63)59-28-16-22(40(44,45)46)14-26(34(28)66-24-8-12-51-19-24)57-32(61)6-2-4-10-53-38(49)64/h13-17,20,23-24,50-51H,1-12,18-19H2,(H,56,60)(H,57,61)(H,58,62)(H,59,63)(H4,47,48,52)(H3,49,53,64)/t23-,24-/m0/s1.
What are the key properties of 6-N-[3-[5-(carbamoylamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide?
6-N-[3-[5-(carbamoylamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 937.90 g/mol, XLogP of 3.66, 20 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[3-[5-(carbamoylamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 89493098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).