2-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide

C26H32N6O4 — CID 118043167

IUPAC2-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CC(C)OC(C)C4)cc3)n2)C1
InChIInChI=1S/C26H32N6O4/c1-4-23(33)28-20-11-12-31(15-20)22-10-9-21(24(27)34)25(30-22)29-19-7-5-18(6-8-19)26(35)32-13-16(2)36-17(3)14-32/h4-10,16-17,20H,1,11-15H2,2-3H3,(H2,27,34)(H,28,33)(H,29,30)/t16?,17?,20-/m0/s1
InChIKeyGZXNPYNLEUZRFM-UHYCVJNDSA-N
MW492.58 g/mol
LogP2.05
Rot. Bonds7

About 2-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide

2-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 118043167) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID118043167
Molecular FormulaC26H32N6O4
Molecular Weight492.58 g/mol
Exact Mass492.25
IUPAC Name2-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CC(C)OC(C)C4)cc3)n2)C1
InChIInChI=1S/C26H32N6O4/c1-4-23(33)28-20-11-12-31(15-20)22-10-9-21(24(27)34)25(30-22)29-19-7-5-18(6-8-19)26(35)32-13-16(2)36-17(3)14-32/h4-10,16-17,20H,1,11-15H2,2-3H3,(H2,27,34)(H,28,33)(H,29,30)/t16?,17?,20-/m0/s1
InChIKeyGZXNPYNLEUZRFM-UHYCVJNDSA-N
XLogP2.05
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylanilino)-6-[3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 118039077
(4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;6-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxamide;bis(2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide);2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide;(3S)-3-methylpyrrolidine;prop-2-enoic acid
CID 158817360
N-[1-[5-methyl-6-[(5-methyl-3-pyridinyl)amino]-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide
CID 138631731
6-(3-benzamidopiperidin-1-yl)-2-(4-piperazin-1-ylanilino)pyridine-3-carboxamide
CID 66832621
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]urea
CID 42915501
6-[(7S)-7-(prop-2-enoylamino)-5-azaspiro[2.4]heptan-5-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide
CID 118038240
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
(2,6-dimethylmorpholin-4-yl)-[4-(ethylamino)phenyl]methanone
CID 62170652
4-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]pyridine-3-carboxamide
CID 133442800
2-[4-(4-methylpiperazin-1-yl)anilino]-6-[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]piperidin-1-yl]pyridine-3-carboxamide
CID 86663701
4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051085
4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051084

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide (CID 118043167) is 2-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide is C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CC(C)OC(C)C4)cc3)n2)C1.
What is the InChIKey of 2-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is GZXNPYNLEUZRFM-UHYCVJNDSA-N. The full InChI is InChI=1S/C26H32N6O4/c1-4-23(33)28-20-11-12-31(15-20)22-10-9-21(24(27)34)25(30-22)29-19-7-5-18(6-8-19)26(35)32-13-16(2)36-17(3)14-32/h4-10,16-17,20H,1,11-15H2,2-3H3,(H2,27,34)(H,28,33)(H,29,30)/t16?,17?,20-/m0/s1.
What are the key properties of 2-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
2-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118043167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).