2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetaldehyde

C25H35FN6O2 — CID 162730144

IUPAC2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetaldehyde
SMILESCCCc1ccc(=O)n(C/C(=C(/N)c2cc(F)c(N3CCCC(CC=O)C3)c(C)n2)N(C)N)c1
InChIInChI=1S/C25H35FN6O2/c1-4-6-18-8-9-23(34)32(15-18)16-22(30(3)28)24(27)21-13-20(26)25(17(2)29-21)31-11-5-7-19(14-31)10-12-33/h8-9,12-13,15,19H,4-7,10-11,14,16,27-28H2,1-3H3/b24-22-
InChIKeyVGBRWLFTMJLZRO-GYHWCHFESA-N
MW470.59 g/mol
LogP2.58
Rot. Bonds9

About 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetaldehyde

2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetaldehyde (PubChem CID 162730144) has the molecular formula C25H35FN6O2 and a molecular weight of 470.59 g/mol. Its IUPAC name is 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetaldehyde
PubChem CID162730144
Molecular FormulaC25H35FN6O2
Molecular Weight470.59 g/mol
Exact Mass470.28
IUPAC Name2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetaldehyde
SMILESCCCc1ccc(=O)n(C/C(=C(/N)c2cc(F)c(N3CCCC(CC=O)C3)c(C)n2)N(C)N)c1
InChIInChI=1S/C25H35FN6O2/c1-4-6-18-8-9-23(34)32(15-18)16-22(30(3)28)24(27)21-13-20(26)25(17(2)29-21)31-11-5-7-19(14-31)10-12-33/h8-9,12-13,15,19H,4-7,10-11,14,16,27-28H2,1-3H3/b24-22-
InChIKeyVGBRWLFTMJLZRO-GYHWCHFESA-N
XLogP2.58
TPSA110.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetaldehyde?
The IUPAC name of 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetaldehyde (CID 162730144) is 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetaldehyde?
The canonical SMILES for 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetaldehyde is CCCc1ccc(=O)n(C/C(=C(/N)c2cc(F)c(N3CCCC(CC=O)C3)c(C)n2)N(C)N)c1.
What is the InChIKey of 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetaldehyde?
The InChIKey is VGBRWLFTMJLZRO-GYHWCHFESA-N. The full InChI is InChI=1S/C25H35FN6O2/c1-4-6-18-8-9-23(34)32(15-18)16-22(30(3)28)24(27)21-13-20(26)25(17(2)29-21)31-11-5-7-19(14-31)10-12-33/h8-9,12-13,15,19H,4-7,10-11,14,16,27-28H2,1-3H3/b24-22-.
What are the key properties of 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetaldehyde?
2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetaldehyde has a molecular weight of 470.59 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(2-oxo-5-propyl-1-pyridinyl)prop-1-enyl]-4-fluoro-2-methyl-3-pyridinyl]piperidin-3-yl]acetaldehyde is sourced from PubChem (CID 162730144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).