(2E,4E)-2,5-diamino-5-[[(Z)-4-aminopent-2-en-2-yl]amino]-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide

C21H30F3N7O — CID 167022627

IUPAC(2E,4E)-2,5-diamino-5-[[(Z)-4-aminopent-2-en-2-yl]amino]-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide
SMILESCNC(=O)/C(N)=C(/C=C(\N)N/C(C)=C\C(C)N)C(\N)=N\[C@H](C)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H30F3N7O/c1-10(25)8-11(2)30-16(26)9-15(18(27)21(32)29-4)20(28)31-12(3)13-6-5-7-14(17(13)22)19(23)24/h5-10,12,19,30H,25-27H2,1-4H3,(H2,28,31)(H,29,32)/b11-8-,16-9+,18-15+/t10?,12-/m1/s1
InChIKeyDTXUXAWMNNMBRA-VEWZNQDMSA-N
MW453.51 g/mol
LogP1.78
Rot. Bonds9

About (2E,4E)-2,5-diamino-5-[[(Z)-4-aminopent-2-en-2-yl]amino]-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide

(2E,4E)-2,5-diamino-5-[[(Z)-4-aminopent-2-en-2-yl]amino]-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide (PubChem CID 167022627) has the molecular formula C21H30F3N7O and a molecular weight of 453.51 g/mol. Its IUPAC name is (2E,4E)-2,5-diamino-5-[[(Z)-4-aminopent-2-en-2-yl]amino]-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-2,5-diamino-5-[[(Z)-4-aminopent-2-en-2-yl]amino]-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide
PubChem CID167022627
Molecular FormulaC21H30F3N7O
Molecular Weight453.51 g/mol
Exact Mass453.25
IUPAC Name(2E,4E)-2,5-diamino-5-[[(Z)-4-aminopent-2-en-2-yl]amino]-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide
SMILESCNC(=O)/C(N)=C(/C=C(\N)N/C(C)=C\C(C)N)C(\N)=N\[C@H](C)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H30F3N7O/c1-10(25)8-11(2)30-16(26)9-15(18(27)21(32)29-4)20(28)31-12(3)13-6-5-7-14(17(13)22)19(23)24/h5-10,12,19,30H,25-27H2,1-4H3,(H2,28,31)(H,29,32)/b11-8-,16-9+,18-15+/t10?,12-/m1/s1
InChIKeyDTXUXAWMNNMBRA-VEWZNQDMSA-N
XLogP1.78
TPSA157.57 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 51.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2,5-diamino-5-[[(Z)-4-aminopent-2-en-2-yl]amino]-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide?
The IUPAC name of (2E,4E)-2,5-diamino-5-[[(Z)-4-aminopent-2-en-2-yl]amino]-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide (CID 167022627) is (2E,4E)-2,5-diamino-5-[[(Z)-4-aminopent-2-en-2-yl]amino]-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-2,5-diamino-5-[[(Z)-4-aminopent-2-en-2-yl]amino]-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide?
The canonical SMILES for (2E,4E)-2,5-diamino-5-[[(Z)-4-aminopent-2-en-2-yl]amino]-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide is CNC(=O)/C(N)=C(/C=C(\N)N/C(C)=C\C(C)N)C(\N)=N\[C@H](C)c1cccc(C(F)F)c1F.
What is the InChIKey of (2E,4E)-2,5-diamino-5-[[(Z)-4-aminopent-2-en-2-yl]amino]-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide?
The InChIKey is DTXUXAWMNNMBRA-VEWZNQDMSA-N. The full InChI is InChI=1S/C21H30F3N7O/c1-10(25)8-11(2)30-16(26)9-15(18(27)21(32)29-4)20(28)31-12(3)13-6-5-7-14(17(13)22)19(23)24/h5-10,12,19,30H,25-27H2,1-4H3,(H2,28,31)(H,29,32)/b11-8-,16-9+,18-15+/t10?,12-/m1/s1.
What are the key properties of (2E,4E)-2,5-diamino-5-[[(Z)-4-aminopent-2-en-2-yl]amino]-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide?
(2E,4E)-2,5-diamino-5-[[(Z)-4-aminopent-2-en-2-yl]amino]-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide has a molecular weight of 453.51 g/mol, XLogP of 1.78, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2,5-diamino-5-[[(Z)-4-aminopent-2-en-2-yl]amino]-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide is sourced from PubChem (CID 167022627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).