(2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]pentan-1-one

C24H28Cl2N6O — CID 118906795

IUPAC(2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]pentan-1-one
SMILESCCC[C@@H](Nc1cc(Cl)cc(Cl)c1)C(=O)N1CCC2CCN(c3ncnc4[nH]ccc34)C2C1
InChIInChI=1S/C24H28Cl2N6O/c1-2-3-20(30-18-11-16(25)10-17(26)12-18)24(33)31-8-5-15-6-9-32(21(15)13-31)23-19-4-7-27-22(19)28-14-29-23/h4,7,10-12,14-15,20-21,30H,2-3,5-6,8-9,13H2,1H3,(H,27,28,29)/t15?,20-,21?/m1/s1
InChIKeyCRNONVFWMLKVEK-VZDHWGDASA-N
MW487.44 g/mol
LogP4.97
Rot. Bonds6

About (2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]pentan-1-one

(2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]pentan-1-one (PubChem CID 118906795) has the molecular formula C24H28Cl2N6O and a molecular weight of 487.44 g/mol. Its IUPAC name is (2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]pentan-1-one.

Molecular Properties

Compound Name(2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]pentan-1-one
PubChem CID118906795
Molecular FormulaC24H28Cl2N6O
Molecular Weight487.44 g/mol
Exact Mass486.17
IUPAC Name(2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]pentan-1-one
SMILESCCC[C@@H](Nc1cc(Cl)cc(Cl)c1)C(=O)N1CCC2CCN(c3ncnc4[nH]ccc34)C2C1
InChIInChI=1S/C24H28Cl2N6O/c1-2-3-20(30-18-11-16(25)10-17(26)12-18)24(33)31-8-5-15-6-9-32(21(15)13-31)23-19-4-7-27-22(19)28-14-29-23/h4,7,10-12,14-15,20-21,30H,2-3,5-6,8-9,13H2,1H3,(H,27,28,29)/t15?,20-,21?/m1/s1
InChIKeyCRNONVFWMLKVEK-VZDHWGDASA-N
XLogP4.97
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]pentan-1-one with MolForge

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Related Compounds

(2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one
CID 56970065
2-methyl-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 118133331
(2R)-2-(3,5-dichloroanilino)-1-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,4-oxazepan-4-yl]pentan-1-one
CID 56969864
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrobromide
CID 158942774
1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-[2-(benzenesulfonyl)anilino]ethanone
CID 171353227
3-(3,5-dichloroanilino)-1-[(3R,4S)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one
CID 138511144
1-(3,5-dichloroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 148848863
1-[1-(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 118133330
3-(3,5-dichloroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one
CID 67034048
(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 67969330
2-(3-chloro-5-fluoroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 124564697
1-[(3S)-3-aminopiperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 158351651

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]pentan-1-one?
The IUPAC name of (2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]pentan-1-one (CID 118906795) is (2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]pentan-1-one.
What is the SMILES notation for (2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]pentan-1-one?
The canonical SMILES for (2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]pentan-1-one is CCC[C@@H](Nc1cc(Cl)cc(Cl)c1)C(=O)N1CCC2CCN(c3ncnc4[nH]ccc34)C2C1.
What is the InChIKey of (2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]pentan-1-one?
The InChIKey is CRNONVFWMLKVEK-VZDHWGDASA-N. The full InChI is InChI=1S/C24H28Cl2N6O/c1-2-3-20(30-18-11-16(25)10-17(26)12-18)24(33)31-8-5-15-6-9-32(21(15)13-31)23-19-4-7-27-22(19)28-14-29-23/h4,7,10-12,14-15,20-21,30H,2-3,5-6,8-9,13H2,1H3,(H,27,28,29)/t15?,20-,21?/m1/s1.
What are the key properties of (2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]pentan-1-one?
(2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]pentan-1-one has a molecular weight of 487.44 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]pentan-1-one is sourced from PubChem (CID 118906795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).