(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-ene-1,3-diamine;methyl acetate

C19H32F2N6O2 — CID 162729758

IUPAC(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-ene-1,3-diamine;methyl acetate
SMILESCCc1nc(/C(N)=C(\CN)N(C)N)ccc1N1CCCC(F)(F)C1.COC(C)=O
InChIInChI=1S/C16H26F2N6.C3H6O2/c1-3-11-13(24-8-4-7-16(17,18)10-24)6-5-12(22-11)15(20)14(9-19)23(2)21;1-3(4)5-2/h5-6H,3-4,7-10,19-21H2,1-2H3;1-2H3/b15-14-;
InChIKeyIMKDGLNTQBJOSR-BGWNKZQTSA-N
MW414.50 g/mol
LogP1.45
Rot. Bonds5

About (Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-ene-1,3-diamine;methyl acetate

(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-ene-1,3-diamine;methyl acetate (PubChem CID 162729758) has the molecular formula C19H32F2N6O2 and a molecular weight of 414.50 g/mol. Its IUPAC name is (Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-ene-1,3-diamine;methyl acetate.

Molecular Properties

Compound Name(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-ene-1,3-diamine;methyl acetate
PubChem CID162729758
Molecular FormulaC19H32F2N6O2
Molecular Weight414.50 g/mol
Exact Mass414.26
IUPAC Name(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-ene-1,3-diamine;methyl acetate
SMILESCCc1nc(/C(N)=C(\CN)N(C)N)ccc1N1CCCC(F)(F)C1.COC(C)=O
InChIInChI=1S/C16H26F2N6.C3H6O2/c1-3-11-13(24-8-4-7-16(17,18)10-24)6-5-12(22-11)15(20)14(9-19)23(2)21;1-3(4)5-2/h5-6H,3-4,7-10,19-21H2,1-2H3;1-2H3/b15-14-;
InChIKeyIMKDGLNTQBJOSR-BGWNKZQTSA-N
XLogP1.45
TPSA123.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-ene-1,3-diamine;methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

N-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]-2-(2-oxopiperazin-1-yl)acetamide
CID 90257375
propan-2-yl 4-acetamido-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 58926742
propan-2-yl (2R,4S)-4-acetamido-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 68902101
cis-4-acetylamino-2-methyl-6-trifluoromethyl-3,4-dihydro-2H-[1,5]naphthyridine-1-carboxylic acid isopropyl ester
CID 68902103
ethyl 6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 90757804
acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-3-methylimidazolidin-2-one;methylcyclopropane
CID 162729697
acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-3-(cyclopropylmethyl)imidazolidin-2-one
CID 162729701
acetaldehyde;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-methoxyprop-1-en-1-amine;ethane
CID 162729710
acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-4-(cyclopropylmethyl)-3-methylimidazolidin-2-one
CID 162729722
N-[(Z)-N-[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-methylamino]-C-(cyclopropylmethyl)carbonimidoyl]-N-methylformamide;methyl acetate
CID 162729735
acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-5-propylpyridazin-3-one
CID 162729738
acetic acid;[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N'-[amino(cyclopropylmethyl)amino]carbamimidate
CID 162729765

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-ene-1,3-diamine;methyl acetate?
The IUPAC name of (Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-ene-1,3-diamine;methyl acetate (CID 162729758) is (Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-ene-1,3-diamine;methyl acetate.
What is the SMILES notation for (Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-ene-1,3-diamine;methyl acetate?
The canonical SMILES for (Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-ene-1,3-diamine;methyl acetate is CCc1nc(/C(N)=C(\CN)N(C)N)ccc1N1CCCC(F)(F)C1.COC(C)=O.
What is the InChIKey of (Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-ene-1,3-diamine;methyl acetate?
The InChIKey is IMKDGLNTQBJOSR-BGWNKZQTSA-N. The full InChI is InChI=1S/C16H26F2N6.C3H6O2/c1-3-11-13(24-8-4-7-16(17,18)10-24)6-5-12(22-11)15(20)14(9-19)23(2)21;1-3(4)5-2/h5-6H,3-4,7-10,19-21H2,1-2H3;1-2H3/b15-14-;.
What are the key properties of (Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-ene-1,3-diamine;methyl acetate?
(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-ene-1,3-diamine;methyl acetate has a molecular weight of 414.50 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-ene-1,3-diamine;methyl acetate is sourced from PubChem (CID 162729758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).