3-(3,5-dichloroanilino)-1-[(3R,4S)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one

C22H24Cl2N6O — CID 138511144

IUPAC3-(3,5-dichloroanilino)-1-[(3R,4S)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one
SMILESC[C@H]1CCN(c2ncnc3[nH]ccc23)C[C@@H]1N1CCC(Nc2cc(Cl)cc(Cl)c2)C1=O
InChIInChI=1S/C22H24Cl2N6O/c1-13-3-6-29(21-17-2-5-25-20(17)26-12-27-21)11-19(13)30-7-4-18(22(30)31)28-16-9-14(23)8-15(24)10-16/h2,5,8-10,12-13,18-19,28H,3-4,6-7,11H2,1H3,(H,25,26,27)/t13-,18?,19-/m0/s1
InChIKeyTWUJNRLLFVPGCO-IMWIMMFESA-N
MW459.38 g/mol
LogP4.19
Rot. Bonds4

About 3-(3,5-dichloroanilino)-1-[(3R,4S)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one

3-(3,5-dichloroanilino)-1-[(3R,4S)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one (PubChem CID 138511144) has the molecular formula C22H24Cl2N6O and a molecular weight of 459.38 g/mol. Its IUPAC name is 3-(3,5-dichloroanilino)-1-[(3R,4S)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-(3,5-dichloroanilino)-1-[(3R,4S)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one
PubChem CID138511144
Molecular FormulaC22H24Cl2N6O
Molecular Weight459.38 g/mol
Exact Mass458.14
IUPAC Name3-(3,5-dichloroanilino)-1-[(3R,4S)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one
SMILESC[C@H]1CCN(c2ncnc3[nH]ccc23)C[C@@H]1N1CCC(Nc2cc(Cl)cc(Cl)c2)C1=O
InChIInChI=1S/C22H24Cl2N6O/c1-13-3-6-29(21-17-2-5-25-20(17)26-12-27-21)11-19(13)30-7-4-18(22(30)31)28-16-9-14(23)8-15(24)10-16/h2,5,8-10,12-13,18-19,28H,3-4,6-7,11H2,1H3,(H,25,26,27)/t13-,18?,19-/m0/s1
InChIKeyTWUJNRLLFVPGCO-IMWIMMFESA-N
XLogP4.19
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dichloroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one
CID 67034048
1-[1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloroanilino)pyrrolidin-2-one
CID 77392047
1-(3,5-dichloroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 148848863
(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
(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
(3aR,7aS)-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138386678
3-(3,5-dichloroanilino)-1-[(3R,4S)-4-methylpiperidin-3-yl]piperidin-2-one
CID 67986272
4-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167838700
2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol
CID 166235530
(3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-fluoropiperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one
CID 67971857
N-(4-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 99773777
1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one
CID 88542657

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloroanilino)-1-[(3R,4S)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one?
The IUPAC name of 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) is 3-(3,5-dichloroanilino)-1-[(3R,4S)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 3-(3,5-dichloroanilino)-1-[(3R,4S)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one?
The canonical SMILES for 3-(3,5-dichloroanilino)-1-[(3R,4S)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one is C[C@H]1CCN(c2ncnc3[nH]ccc23)C[C@@H]1N1CCC(Nc2cc(Cl)cc(Cl)c2)C1=O.
What is the InChIKey of 3-(3,5-dichloroanilino)-1-[(3R,4S)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one?
The InChIKey is TWUJNRLLFVPGCO-IMWIMMFESA-N. The full InChI is InChI=1S/C22H24Cl2N6O/c1-13-3-6-29(21-17-2-5-25-20(17)26-12-27-21)11-19(13)30-7-4-18(22(30)31)28-16-9-14(23)8-15(24)10-16/h2,5,8-10,12-13,18-19,28H,3-4,6-7,11H2,1H3,(H,25,26,27)/t13-,18?,19-/m0/s1.
What are the key properties of 3-(3,5-dichloroanilino)-1-[(3R,4S)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one?
3-(3,5-dichloroanilino)-1-[(3R,4S)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one has a molecular weight of 459.38 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloroanilino)-1-[(3R,4S)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 138511144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).