1-[(3S)-3-[[2-[(6-ethenyl-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C19H21FN6O — CID 122634990

IUPAC1-[(3S)-3-[[2-[(6-ethenyl-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](Nc2nc(Nc3ccc(C=C)nc3)ncc2F)C1
InChIInChI=1S/C19H21FN6O/c1-3-13-7-8-14(10-21-13)24-19-22-11-16(20)18(25-19)23-15-6-5-9-26(12-15)17(27)4-2/h3-4,7-8,10-11,15H,1-2,5-6,9,12H2,(H2,22,23,24,25)/t15-/m0/s1
InChIKeyZVHVNFVWTVHTHU-HNNXBMFYSA-N
MW368.42 g/mol
LogP2.99
Rot. Bonds6

About 1-[(3S)-3-[[2-[(6-ethenyl-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[[2-[(6-ethenyl-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 122634990) has the molecular formula C19H21FN6O and a molecular weight of 368.42 g/mol. Its IUPAC name is 1-[(3S)-3-[[2-[(6-ethenyl-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[2-[(6-ethenyl-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID122634990
Molecular FormulaC19H21FN6O
Molecular Weight368.42 g/mol
Exact Mass368.18
IUPAC Name1-[(3S)-3-[[2-[(6-ethenyl-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](Nc2nc(Nc3ccc(C=C)nc3)ncc2F)C1
InChIInChI=1S/C19H21FN6O/c1-3-13-7-8-14(10-21-13)24-19-22-11-16(20)18(25-19)23-15-6-5-9-26(12-15)17(27)4-2/h3-4,7-8,10-11,15H,1-2,5-6,9,12H2,(H2,22,23,24,25)/t15-/m0/s1
InChIKeyZVHVNFVWTVHTHU-HNNXBMFYSA-N
XLogP2.99
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3S)-3-[[2-[(6-ethenyl-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[2-[(6-ethenyl-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[[2-[(6-ethenyl-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 122634990) is 1-[(3S)-3-[[2-[(6-ethenyl-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[[2-[(6-ethenyl-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[[2-[(6-ethenyl-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H](Nc2nc(Nc3ccc(C=C)nc3)ncc2F)C1.
What is the InChIKey of 1-[(3S)-3-[[2-[(6-ethenyl-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is ZVHVNFVWTVHTHU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21FN6O/c1-3-13-7-8-14(10-21-13)24-19-22-11-16(20)18(25-19)23-15-6-5-9-26(12-15)17(27)4-2/h3-4,7-8,10-11,15H,1-2,5-6,9,12H2,(H2,22,23,24,25)/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-[[2-[(6-ethenyl-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[[2-[(6-ethenyl-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 368.42 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[2-[(6-ethenyl-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122634990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).