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

C22H27N7O3 — CID 118043312

IUPAC2-[(6-morpholin-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(N4CCOCC4)nc3)n2)C1
InChIInChI=1S/C22H27N7O3/c1-2-20(30)25-16-7-8-29(14-16)19-6-4-17(21(23)31)22(27-19)26-15-3-5-18(24-13-15)28-9-11-32-12-10-28/h2-6,13,16H,1,7-12,14H2,(H2,23,31)(H,25,30)(H,26,27)/t16-/m0/s1
InChIKeyFVWYITFOHJABLV-INIZCTEOSA-N
MW437.50 g/mol
LogP1.04
Rot. Bonds7

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

2-[(6-morpholin-4-yl-3-pyridinyl)amino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 118043312) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[(6-morpholin-4-yl-3-pyridinyl)amino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(6-morpholin-4-yl-3-pyridinyl)amino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID118043312
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Name2-[(6-morpholin-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(N4CCOCC4)nc3)n2)C1
InChIInChI=1S/C22H27N7O3/c1-2-20(30)25-16-7-8-29(14-16)19-6-4-17(21(23)31)22(27-19)26-15-3-5-18(24-13-15)28-9-11-32-12-10-28/h2-6,13,16H,1,7-12,14H2,(H2,23,31)(H,25,30)(H,26,27)/t16-/m0/s1
InChIKeyFVWYITFOHJABLV-INIZCTEOSA-N
XLogP1.04
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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(2-((3-Methylbutyl)amino)-3-pyridinyl)(4-(phenylmethyl)-1-piperazinyl)methanone
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CID 453331
N-(2-Aminoethyl)-5-(2-{[4-(Morpholin-4-Yl)pyridin-2-Yl]amino}-1,3-Thiazol-5-Yl)pyridine-3-Carboxamide
CID 15980109
AF-DX-384
CID 119357
3-Pyridinecarboxamide, 2-(4-morpholinyl)-N-phenyl-
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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

Frequently Asked Questions

What is the IUPAC name of 2-[(6-morpholin-4-yl-3-pyridinyl)amino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-[(6-morpholin-4-yl-3-pyridinyl)amino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide (CID 118043312) is 2-[(6-morpholin-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-morpholin-4-yl-3-pyridinyl)amino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(6-morpholin-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(N4CCOCC4)nc3)n2)C1.
What is the InChIKey of 2-[(6-morpholin-4-yl-3-pyridinyl)amino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is FVWYITFOHJABLV-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-2-20(30)25-16-7-8-29(14-16)19-6-4-17(21(23)31)22(27-19)26-15-3-5-18(24-13-15)28-9-11-32-12-10-28/h2-6,13,16H,1,7-12,14H2,(H2,23,31)(H,25,30)(H,26,27)/t16-/m0/s1.
What are the key properties of 2-[(6-morpholin-4-yl-3-pyridinyl)amino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
2-[(6-morpholin-4-yl-3-pyridinyl)amino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-morpholin-4-yl-3-pyridinyl)amino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118043312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).