4-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-methylamino]ethyl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-2,3-dihydro-1,3-thiazole-5-carbaldehyde

C20H27FN6OS — CID 171489134

IUPAC4-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-methylamino]ethyl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-2,3-dihydro-1,3-thiazole-5-carbaldehyde
SMILESC/N=C/C(=C\N)N(C)CCC1=C(C=O)SC(c2ccc(N3CCCC3)nc2F)N1
InChIInChI=1S/C20H27FN6OS/c1-23-12-14(11-22)26(2)10-7-16-17(13-28)29-20(24-16)15-5-6-18(25-19(15)21)27-8-3-4-9-27/h5-6,11-13,20,24H,3-4,7-10,22H2,1-2H3/b14-11+,23-12+
InChIKeyCOZZCUXPTDOJHS-LIFCFNOESA-N
MW418.54 g/mol
LogP2.39
Rot. Bonds8

About 4-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-methylamino]ethyl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-2,3-dihydro-1,3-thiazole-5-carbaldehyde

4-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-methylamino]ethyl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-2,3-dihydro-1,3-thiazole-5-carbaldehyde (PubChem CID 171489134) has the molecular formula C20H27FN6OS and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-methylamino]ethyl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-2,3-dihydro-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-methylamino]ethyl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-2,3-dihydro-1,3-thiazole-5-carbaldehyde
PubChem CID171489134
Molecular FormulaC20H27FN6OS
Molecular Weight418.54 g/mol
Exact Mass418.20
IUPAC Name4-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-methylamino]ethyl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-2,3-dihydro-1,3-thiazole-5-carbaldehyde
SMILESC/N=C/C(=C\N)N(C)CCC1=C(C=O)SC(c2ccc(N3CCCC3)nc2F)N1
InChIInChI=1S/C20H27FN6OS/c1-23-12-14(11-22)26(2)10-7-16-17(13-28)29-20(24-16)15-5-6-18(25-19(15)21)27-8-3-4-9-27/h5-6,11-13,20,24H,3-4,7-10,22H2,1-2H3/b14-11+,23-12+
InChIKeyCOZZCUXPTDOJHS-LIFCFNOESA-N
XLogP2.39
TPSA86.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2Z,4E,6E)-3-ethanimidoyl-6-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-4-methylidene-1,3-thiazol-5-ylidene]-4-methylhexa-2,4-dien-2-amine
CID 145365386
5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydro-1H-pyridin-6-one
CID 166475100
5-(3-Amino-4-fluorophenyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475193
1-(3-Amino-2-fluorophenyl)-5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydropyridin-6-one
CID 166475226
5-(3-Amino-4-fluorophenyl)-2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475236
5-[(1E,4Z,7Z)-4-amino-5-fluorocycloocta-1,4,7-trien-1-yl]-2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475243
(2E,4E)-2-(aminomethyl)-5-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]hepta-2,4,6-trienenitrile
CID 166475255
(1Z,3E)-2-fluoro-3-[(E)-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-ylidene]methyl]-N,5-dimethylhexa-1,3-dien-1-amine
CID 167073656
2-[6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-4,9-dimethylidene-6,7-dihydro-5H-1,3,7-thiadiazonin-8-one
CID 169560432
5-[(E)-3-amino-1-sulfanylprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 171488975
(E)-3-amino-2-[2-(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-8-oxo-3,4,5,7-tetrahydro-2H-[1,3]thiazolo[4,5-d]azepin-6-yl]prop-2-enethial
CID 171488976
methyl N-[1-[(E)-1-amino-3-sulfanylideneprop-1-en-2-yl]-6-oxo-2,3-dihydropyridin-4-yl]-2-fluoro-6-pyrrolidin-1-ylpyridine-3-carboximidothioate
CID 171488993

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-methylamino]ethyl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-2,3-dihydro-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-methylamino]ethyl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-2,3-dihydro-1,3-thiazole-5-carbaldehyde (CID 171489134) is 4-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-methylamino]ethyl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-2,3-dihydro-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-methylamino]ethyl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-2,3-dihydro-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-methylamino]ethyl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-2,3-dihydro-1,3-thiazole-5-carbaldehyde is C/N=C/C(=C\N)N(C)CCC1=C(C=O)SC(c2ccc(N3CCCC3)nc2F)N1.
What is the InChIKey of 4-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-methylamino]ethyl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-2,3-dihydro-1,3-thiazole-5-carbaldehyde?
The InChIKey is COZZCUXPTDOJHS-LIFCFNOESA-N. The full InChI is InChI=1S/C20H27FN6OS/c1-23-12-14(11-22)26(2)10-7-16-17(13-28)29-20(24-16)15-5-6-18(25-19(15)21)27-8-3-4-9-27/h5-6,11-13,20,24H,3-4,7-10,22H2,1-2H3/b14-11+,23-12+.
What are the key properties of 4-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-methylamino]ethyl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-2,3-dihydro-1,3-thiazole-5-carbaldehyde?
4-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-methylamino]ethyl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-2,3-dihydro-1,3-thiazole-5-carbaldehyde has a molecular weight of 418.54 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-methylamino]ethyl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-2,3-dihydro-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 171489134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).