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

C22H27FN6O — CID 137307737

IUPAC(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-methyl-4-(pyridin-3-ylamino)cyclohexyl]amino]prop-2-enamide
SMILESCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCC(Nc2cccnc2)CC1
InChIInChI=1S/C22H27FN6O/c1-22(10-8-17(9-11-22)28-18-3-2-12-26-13-18)27-14-19(21(25)30)20(24)29-16-6-4-15(23)5-7-16/h2-7,12-14,17,27-28H,8-11H2,1H3,(H2,24,29)(H2,25,30)/b19-14+
InChIKeyGCTGQTUFKPYFSN-XMHGGMMESA-N
MW410.50 g/mol
LogP2.98
Rot. Bonds7

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

(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-methyl-4-(pyridin-3-ylamino)cyclohexyl]amino]prop-2-enamide (PubChem CID 137307737) has the molecular formula C22H27FN6O and a molecular weight of 410.50 g/mol. Its IUPAC name is (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-methyl-4-(pyridin-3-ylamino)cyclohexyl]amino]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-methyl-4-(pyridin-3-ylamino)cyclohexyl]amino]prop-2-enamide
PubChem CID137307737
Molecular FormulaC22H27FN6O
Molecular Weight410.50 g/mol
Exact Mass410.22
IUPAC Name(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-methyl-4-(pyridin-3-ylamino)cyclohexyl]amino]prop-2-enamide
SMILESCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCC(Nc2cccnc2)CC1
InChIInChI=1S/C22H27FN6O/c1-22(10-8-17(9-11-22)28-18-3-2-12-26-13-18)27-14-19(21(25)30)20(24)29-16-6-4-15(23)5-7-16/h2-7,12-14,17,27-28H,8-11H2,1H3,(H2,24,29)(H2,25,30)/b19-14+
InChIKeyGCTGQTUFKPYFSN-XMHGGMMESA-N
XLogP2.98
TPSA118.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

(E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307676
(E)-3-[[1-(aminomethyl)-4-(4-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
CID 137307743
N-cyclopropylpyridin-3-amine
CID 11297993
3-amino-2-[[1-(aminomethyl)-4-(3-fluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123292643
N-[(4-fluorophenyl)methyl]-3-(pyridin-3-ylamino)pyrrolidine-1-carboxamide
CID 53185419
N-ethyl-3-(pyridin-3-ylamino)pyrrolidine-1-carboxamide
CID 53185412
(4-methyl-3-phenyl-1H-pyrazol-5-yl)-[4-(pyridin-3-ylamino)piperidin-1-yl]methanone
CID 166215037
N-(oxolan-3-yl)pyridin-3-amine
CID 63331715
(1-phenylcyclopropyl)-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]methanone
CID 53185393
(2,6-difluorophenyl)-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methanone
CID 95107427
N-(1-cyclooctylpiperidin-4-yl)pyridin-3-amine
CID 141369101
N-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)pyridin-3-amine
CID 43147323

Frequently Asked Questions

What is the IUPAC name of (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-methyl-4-(pyridin-3-ylamino)cyclohexyl]amino]prop-2-enamide?
The IUPAC name of (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-methyl-4-(pyridin-3-ylamino)cyclohexyl]amino]prop-2-enamide (CID 137307737) is (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-methyl-4-(pyridin-3-ylamino)cyclohexyl]amino]prop-2-enamide.
What is the SMILES notation for (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-methyl-4-(pyridin-3-ylamino)cyclohexyl]amino]prop-2-enamide?
The canonical SMILES for (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-methyl-4-(pyridin-3-ylamino)cyclohexyl]amino]prop-2-enamide is CC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCC(Nc2cccnc2)CC1.
What is the InChIKey of (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-methyl-4-(pyridin-3-ylamino)cyclohexyl]amino]prop-2-enamide?
The InChIKey is GCTGQTUFKPYFSN-XMHGGMMESA-N. The full InChI is InChI=1S/C22H27FN6O/c1-22(10-8-17(9-11-22)28-18-3-2-12-26-13-18)27-14-19(21(25)30)20(24)29-16-6-4-15(23)5-7-16/h2-7,12-14,17,27-28H,8-11H2,1H3,(H2,24,29)(H2,25,30)/b19-14+.
What are the key properties of (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-methyl-4-(pyridin-3-ylamino)cyclohexyl]amino]prop-2-enamide?
(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-methyl-4-(pyridin-3-ylamino)cyclohexyl]amino]prop-2-enamide has a molecular weight of 410.50 g/mol, XLogP of 2.98, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-methyl-4-(pyridin-3-ylamino)cyclohexyl]amino]prop-2-enamide is sourced from PubChem (CID 137307737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).