2-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide

C24H31N7O3 — CID 118043263

IUPAC2-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]-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(N4C[C@@H](C)O[C@@H](C)C4)nc3)n2)C1
InChIInChI=1S/C24H31N7O3/c1-4-22(32)27-18-9-10-30(14-18)21-8-6-19(23(25)33)24(29-21)28-17-5-7-20(26-11-17)31-12-15(2)34-16(3)13-31/h4-8,11,15-16,18H,1,9-10,12-14H2,2-3H3,(H2,25,33)(H,27,32)(H,28,29)/t15-,16+,18-/m0/s1
InChIKeyNPVOXDMBBLENKF-JZXOWHBKSA-N
MW465.56 g/mol
LogP1.81
Rot. Bonds7

About 2-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide

2-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 118043263) has the molecular formula C24H31N7O3 and a molecular weight of 465.56 g/mol. Its IUPAC name is 2-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID118043263
Molecular FormulaC24H31N7O3
Molecular Weight465.56 g/mol
Exact Mass465.25
IUPAC Name2-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]-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(N4C[C@@H](C)O[C@@H](C)C4)nc3)n2)C1
InChIInChI=1S/C24H31N7O3/c1-4-22(32)27-18-9-10-30(14-18)21-8-6-19(23(25)33)24(29-21)28-17-5-7-20(26-11-17)31-12-15(2)34-16(3)13-31/h4-8,11,15-16,18H,1,9-10,12-14H2,2-3H3,(H2,25,33)(H,27,32)(H,28,29)/t15-,16+,18-/m0/s1
InChIKeyNPVOXDMBBLENKF-JZXOWHBKSA-N
XLogP1.81
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

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CID 4463
(2-((3-Methylbutyl)amino)-3-pyridinyl)(4-(phenylmethyl)-1-piperazinyl)methanone
CID 50922681
Unii-O3pen5V8WL
CID 453331
N11-Ethyl-N5-methyl-5,11-dihydro-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one
CID 453307
N11-Ethyl-5,11-dihydro-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one
CID 453308
N11-Cyclopropyl-5,11-dihydro-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one
CID 453309
N11-Cyclobutyl-5,11-dihydro-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one
CID 453310
N5-Methyl-N11-propyl-5,11-dihydro-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one
CID 453312
N11-Isopropyl-5,11-dihydro-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one
CID 453313
4,N11-Diethyl-5,11-dihydro-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one
CID 453335
8-Substituted Dipyridodiazepinone 5
CID 460390
Dipyridodiazepinone deriv. 21
CID 463148

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide (CID 118043263) is 2-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]-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(N4C[C@@H](C)O[C@@H](C)C4)nc3)n2)C1.
What is the InChIKey of 2-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is NPVOXDMBBLENKF-JZXOWHBKSA-N. The full InChI is InChI=1S/C24H31N7O3/c1-4-22(32)27-18-9-10-30(14-18)21-8-6-19(23(25)33)24(29-21)28-17-5-7-20(26-11-17)31-12-15(2)34-16(3)13-31/h4-8,11,15-16,18H,1,9-10,12-14H2,2-3H3,(H2,25,33)(H,27,32)(H,28,29)/t15-,16+,18-/m0/s1.
What are the key properties of 2-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
2-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 465.56 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118043263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).