(E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

C22H28FN7O — CID 137307676

IUPAC(E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESNCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCC(Nc2ccccn2)CC1
InChIInChI=1S/C22H28FN7O/c23-15-4-6-16(7-5-15)30-20(25)18(21(26)31)13-28-22(14-24)10-8-17(9-11-22)29-19-3-1-2-12-27-19/h1-7,12-13,17,28H,8-11,14,24H2,(H2,25,30)(H2,26,31)(H,27,29)/b18-13+
InChIKeyFGCYDDFYYOEQLH-QGOAFFKASA-N
MW425.51 g/mol
LogP1.92
Rot. Bonds8

About (E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

(E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (PubChem CID 137307676) has the molecular formula C22H28FN7O and a molecular weight of 425.51 g/mol. Its IUPAC name is (E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
PubChem CID137307676
Molecular FormulaC22H28FN7O
Molecular Weight425.51 g/mol
Exact Mass425.23
IUPAC Name(E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESNCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCC(Nc2ccccn2)CC1
InChIInChI=1S/C22H28FN7O/c23-15-4-6-16(7-5-15)30-20(25)18(21(26)31)13-28-22(14-24)10-8-17(9-11-22)29-19-3-1-2-12-27-19/h1-7,12-13,17,28H,8-11,14,24H2,(H2,25,30)(H2,26,31)(H,27,29)/b18-13+
InChIKeyFGCYDDFYYOEQLH-QGOAFFKASA-N
XLogP1.92
TPSA144.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.92
H-Bond Donors ≤ 55
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'}

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Related Compounds

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CID 10833725
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CID 118716420
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CID 118719600
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CID 7620138
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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (CID 137307676) is (E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is NCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCC(Nc2ccccn2)CC1.
What is the InChIKey of (E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The InChIKey is FGCYDDFYYOEQLH-QGOAFFKASA-N. The full InChI is InChI=1S/C22H28FN7O/c23-15-4-6-16(7-5-15)30-20(25)18(21(26)31)13-28-22(14-24)10-8-17(9-11-22)29-19-3-1-2-12-27-19/h1-7,12-13,17,28H,8-11,14,24H2,(H2,25,30)(H2,26,31)(H,27,29)/b18-13+.
What are the key properties of (E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide has a molecular weight of 425.51 g/mol, XLogP of 1.92, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137307676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).