(E)-3-[[1-(aminomethyl)-4-(3-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide

C22H27ClFN7O — CID 137307712

IUPAC(E)-3-[[1-(aminomethyl)-4-(3-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
SMILESNCC1(N/C=C(C(N)=O)\C(N)=N\c2ccnc(F)c2)CCC(Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C22H27ClFN7O/c23-14-2-1-3-16(10-14)30-15-4-7-22(13-25,8-5-15)29-12-18(21(27)32)20(26)31-17-6-9-28-19(24)11-17/h1-3,6,9-12,15,29-30H,4-5,7-8,13,25H2,(H2,27,32)(H2,26,28,31)/b18-12+
InChIKeyZGOXOHAIXVNAKH-LDADJPATSA-N
MW459.96 g/mol
LogP2.57
Rot. Bonds8

About (E)-3-[[1-(aminomethyl)-4-(3-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide

(E)-3-[[1-(aminomethyl)-4-(3-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide (PubChem CID 137307712) has the molecular formula C22H27ClFN7O and a molecular weight of 459.96 g/mol. Its IUPAC name is (E)-3-[[1-(aminomethyl)-4-(3-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[1-(aminomethyl)-4-(3-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
PubChem CID137307712
Molecular FormulaC22H27ClFN7O
Molecular Weight459.96 g/mol
Exact Mass459.19
IUPAC Name(E)-3-[[1-(aminomethyl)-4-(3-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
SMILESNCC1(N/C=C(C(N)=O)\C(N)=N\c2ccnc(F)c2)CCC(Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C22H27ClFN7O/c23-14-2-1-3-16(10-14)30-15-4-7-22(13-25,8-5-15)29-12-18(21(27)32)20(26)31-17-6-9-28-19(24)11-17/h1-3,6,9-12,15,29-30H,4-5,7-8,13,25H2,(H2,27,32)(H2,26,28,31)/b18-12+
InChIKeyZGOXOHAIXVNAKH-LDADJPATSA-N
XLogP2.57
TPSA144.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(4-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
CID 137307743
(E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307676
(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-methyl-4-(pyridin-3-ylamino)cyclohexyl]amino]prop-2-enamide
CID 137307737
3-amino-2-[[1-(aminomethyl)-4-(3-fluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123292643
N-[1-(aminomethyl)-3-methylcyclopentyl]-3-chloroaniline
CID 65385077
[4-(3-chloroanilino)piperidin-1-yl]-pyridin-4-ylmethanone
CID 4613355
N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-3-chloroaniline
CID 65384868
N-(3-chlorophenyl)-2-(cyclopentylamino)pyrimidine-4-carboxamide
CID 109297953
1-[4-(3-chloroanilino)piperidin-1-yl]-3-methylbutan-1-one
CID 5030515
N-[1-(aminomethyl)-3-cyclopropylcyclohexyl]-3-chloroaniline
CID 65384023
(1R)-3-(3-chloroanilino)-4-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-6-carboxylic acid
CID 163563416
3-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzamide
CID 28650668

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[1-(aminomethyl)-4-(3-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[1-(aminomethyl)-4-(3-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide (CID 137307712) is (E)-3-[[1-(aminomethyl)-4-(3-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[1-(aminomethyl)-4-(3-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[1-(aminomethyl)-4-(3-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide is NCC1(N/C=C(C(N)=O)\C(N)=N\c2ccnc(F)c2)CCC(Nc2cccc(Cl)c2)CC1.
What is the InChIKey of (E)-3-[[1-(aminomethyl)-4-(3-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide?
The InChIKey is ZGOXOHAIXVNAKH-LDADJPATSA-N. The full InChI is InChI=1S/C22H27ClFN7O/c23-14-2-1-3-16(10-14)30-15-4-7-22(13-25,8-5-15)29-12-18(21(27)32)20(26)31-17-6-9-28-19(24)11-17/h1-3,6,9-12,15,29-30H,4-5,7-8,13,25H2,(H2,27,32)(H2,26,28,31)/b18-12+.
What are the key properties of (E)-3-[[1-(aminomethyl)-4-(3-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[1-(aminomethyl)-4-(3-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide has a molecular weight of 459.96 g/mol, XLogP of 2.57, 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-(3-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137307712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).