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

C22H27ClFN7O — CID 137307743

IUPAC(E)-3-[[1-(aminomethyl)-4-(4-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(Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H27ClFN7O/c23-14-1-3-15(4-2-14)30-16-5-8-22(13-25,9-6-16)29-12-18(21(27)32)20(26)31-17-7-10-28-19(24)11-17/h1-4,7,10-12,16,29-30H,5-6,8-9,13,25H2,(H2,27,32)(H2,26,28,31)/b18-12+
InChIKeyQWYKFGKCAAOYJW-LDADJPATSA-N
MW459.96 g/mol
LogP2.57
Rot. Bonds8

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

(E)-3-[[1-(aminomethyl)-4-(4-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide (PubChem CID 137307743) has the molecular formula C22H27ClFN7O and a molecular weight of 459.96 g/mol. Its IUPAC name is (E)-3-[[1-(aminomethyl)-4-(4-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[1-(aminomethyl)-4-(4-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
PubChem CID137307743
Molecular FormulaC22H27ClFN7O
Molecular Weight459.96 g/mol
Exact Mass459.19
IUPAC Name(E)-3-[[1-(aminomethyl)-4-(4-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(Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H27ClFN7O/c23-14-1-3-15(4-2-14)30-16-5-8-22(13-25,9-6-16)29-12-18(21(27)32)20(26)31-17-7-10-28-19(24)11-17/h1-4,7,10-12,16,29-30H,5-6,8-9,13,25H2,(H2,27,32)(H2,26,28,31)/b18-12+
InChIKeyQWYKFGKCAAOYJW-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[1-(aminomethyl)-4-(4-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[1-(aminomethyl)-4-(4-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide (CID 137307743) is (E)-3-[[1-(aminomethyl)-4-(4-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[1-(aminomethyl)-4-(4-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[1-(aminomethyl)-4-(4-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(Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of (E)-3-[[1-(aminomethyl)-4-(4-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide?
The InChIKey is QWYKFGKCAAOYJW-LDADJPATSA-N. The full InChI is InChI=1S/C22H27ClFN7O/c23-14-1-3-15(4-2-14)30-16-5-8-22(13-25,9-6-16)29-12-18(21(27)32)20(26)31-17-7-10-28-19(24)11-17/h1-4,7,10-12,16,29-30H,5-6,8-9,13,25H2,(H2,27,32)(H2,26,28,31)/b18-12+.
What are the key properties of (E)-3-[[1-(aminomethyl)-4-(4-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[1-(aminomethyl)-4-(4-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-(4-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137307743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).