(E)-3-[[4-(aminomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide

C22H28FN7O2 — CID 137307713

IUPAC(E)-3-[[4-(aminomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
SMILESNCC1(N/C=C(C(N)=O)\C(N)=N\c2ccnc(F)c2)CCN(Cc2ccc(O)cc2)CC1
InChIInChI=1S/C22H28FN7O2/c23-19-11-16(5-8-27-19)29-20(25)18(21(26)32)12-28-22(14-24)6-9-30(10-7-22)13-15-1-3-17(31)4-2-15/h1-5,8,11-12,28,31H,6-7,9-10,13-14,24H2,(H2,26,32)(H2,25,27,29)/b18-12+
InChIKeyIETKRRGAYDNSFP-LDADJPATSA-N
MW441.51 g/mol
LogP0.87
Rot. Bonds8

About (E)-3-[[4-(aminomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide

(E)-3-[[4-(aminomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide (PubChem CID 137307713) has the molecular formula C22H28FN7O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is (E)-3-[[4-(aminomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[4-(aminomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
PubChem CID137307713
Molecular FormulaC22H28FN7O2
Molecular Weight441.51 g/mol
Exact Mass441.23
IUPAC Name(E)-3-[[4-(aminomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
SMILESNCC1(N/C=C(C(N)=O)\C(N)=N\c2ccnc(F)c2)CCN(Cc2ccc(O)cc2)CC1
InChIInChI=1S/C22H28FN7O2/c23-19-11-16(5-8-27-19)29-20(25)18(21(26)32)12-28-22(14-24)6-9-30(10-7-22)13-15-1-3-17(31)4-2-15/h1-5,8,11-12,28,31H,6-7,9-10,13-14,24H2,(H2,26,32)(H2,25,27,29)/b18-12+
InChIKeyIETKRRGAYDNSFP-LDADJPATSA-N
XLogP0.87
TPSA155.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
CID 137307598
(E)-3-[[1-(aminomethyl)-4-(4-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
CID 137307743
(E)-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]-3-[[4-(methylaminomethyl)-1-(pyrazolo[1,5-a]pyridin-7-ylmethyl)piperidin-4-yl]amino]prop-2-enamide
CID 137307581
(E)-3-[[4-(cyanomethyl)-1-(imidazo[1,2-a]pyridin-2-ylmethyl)piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
CID 137307702
(E)-3-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
CID 137307734
(E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307676
4-[[4-(aminomethyl)-4-methylpiperidin-1-yl]methyl]phenol
CID 107160669
(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-[(2-fluoro-3-pyridinyl)methyl]piperidin-4-yl]amino]prop-2-enamide
CID 137208704
2-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxamide
CID 86805748
4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 133313578
3-amino-1-[(4-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321090
4-(aminomethyl)-1-benzyl-N-prop-2-enylpiperidin-4-amine
CID 65382815

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[4-(aminomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[4-(aminomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide (CID 137307713) is (E)-3-[[4-(aminomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[4-(aminomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[4-(aminomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]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)CCN(Cc2ccc(O)cc2)CC1.
What is the InChIKey of (E)-3-[[4-(aminomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide?
The InChIKey is IETKRRGAYDNSFP-LDADJPATSA-N. The full InChI is InChI=1S/C22H28FN7O2/c23-19-11-16(5-8-27-19)29-20(25)18(21(26)32)12-28-22(14-24)6-9-30(10-7-22)13-15-1-3-17(31)4-2-15/h1-5,8,11-12,28,31H,6-7,9-10,13-14,24H2,(H2,26,32)(H2,25,27,29)/b18-12+.
What are the key properties of (E)-3-[[4-(aminomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[4-(aminomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide has a molecular weight of 441.51 g/mol, XLogP of 0.87, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[4-(aminomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137307713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).