1-[4-[5-acetyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-pyridinyl]piperidin-1-yl]prop-2-en-1-one

C27H33N5O3 — CID 157438041

IUPAC1-[4-[5-acetyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-pyridinyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2ccc(C(C)=O)c(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)CC1
InChIInChI=1S/C27H33N5O3/c1-4-25(34)31-13-11-20(12-14-31)24-10-9-23(19(2)33)26(29-24)28-22-7-5-21(6-8-22)27(35)32-17-15-30(3)16-18-32/h4-10,20H,1,11-18H2,2-3H3,(H,28,29)
InChIKeyFGWDBWYJQPPENP-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.31
Rot. Bonds6

About 1-[4-[5-acetyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-pyridinyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[5-acetyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-pyridinyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 157438041) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-[4-[5-acetyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-pyridinyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[5-acetyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-pyridinyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID157438041
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name1-[4-[5-acetyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-pyridinyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2ccc(C(C)=O)c(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)CC1
InChIInChI=1S/C27H33N5O3/c1-4-25(34)31-13-11-20(12-14-31)24-10-9-23(19(2)33)26(29-24)28-22-7-5-21(6-8-22)27(35)32-17-15-30(3)16-18-32/h4-10,20H,1,11-18H2,2-3H3,(H,28,29)
InChIKeyFGWDBWYJQPPENP-UHFFFAOYSA-N
XLogP3.31
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[2-[2-[3-[[5-[4-[4-[[3-acetyl-6-(1-prop-2-enoylpiperidin-4-yl)-2-pyridinyl]amino]benzoyl]piperazin-1-yl]-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 121400518
6-(1-prop-2-enoylpiperidin-4-yl)-2-(pyridin-3-ylamino)pyridine-3-carboxamide
CID 118043235
2-[4-[4-[5-[3-[2-[2-[2-[2-[5-[3-amino-4-(methylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]piperazine-1-carbonyl]anilino]-6-(1-prop-2-enoylpiperidin-4-yl)pyridine-3-carboxamide
CID 121402942
[4-(4-methylanilino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58968593
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]formamide
CID 58761975
2-cyclopropyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]propanamide
CID 110609674
[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 143387728
3-cyclopropyl-N-[4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]benzamide
CID 172887237
N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 58809834
N-[2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 68850562
4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
CID 177309965
1-[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 172887332

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-acetyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-pyridinyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[5-acetyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-pyridinyl]piperidin-1-yl]prop-2-en-1-one (CID 157438041) is 1-[4-[5-acetyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-pyridinyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[5-acetyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-pyridinyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[5-acetyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-pyridinyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2ccc(C(C)=O)c(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)CC1.
What is the InChIKey of 1-[4-[5-acetyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-pyridinyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is FGWDBWYJQPPENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-4-25(34)31-13-11-20(12-14-31)24-10-9-23(19(2)33)26(29-24)28-22-7-5-21(6-8-22)27(35)32-17-15-30(3)16-18-32/h4-10,20H,1,11-18H2,2-3H3,(H,28,29).
What are the key properties of 1-[4-[5-acetyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-pyridinyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[5-acetyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-pyridinyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 475.59 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-acetyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-pyridinyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157438041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).