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

C21H22Cl2N6O — CID 67034048

IUPAC3-(3,5-dichloroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one
SMILESO=C1C(Nc2cc(Cl)cc(Cl)c2)CCN1[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C21H22Cl2N6O/c22-13-8-14(23)10-15(9-13)27-18-4-7-29(21(18)30)16-2-1-6-28(11-16)20-17-3-5-24-19(17)25-12-26-20/h3,5,8-10,12,16,18,27H,1-2,4,6-7,11H2,(H,24,25,26)/t16-,18?/m1/s1
InChIKeyYGWOVTVQOHKUQG-PYUWXLGESA-N
MW445.35 g/mol
LogP3.95
Rot. Bonds4

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

3-(3,5-dichloroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one (PubChem CID 67034048) has the molecular formula C21H22Cl2N6O and a molecular weight of 445.35 g/mol. Its IUPAC name is 3-(3,5-dichloroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-(3,5-dichloroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one
PubChem CID67034048
Molecular FormulaC21H22Cl2N6O
Molecular Weight445.35 g/mol
Exact Mass444.12
IUPAC Name3-(3,5-dichloroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one
SMILESO=C1C(Nc2cc(Cl)cc(Cl)c2)CCN1[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C21H22Cl2N6O/c22-13-8-14(23)10-15(9-13)27-18-4-7-29(21(18)30)16-2-1-6-28(11-16)20-17-3-5-24-19(17)25-12-26-20/h3,5,8-10,12,16,18,27H,1-2,4,6-7,11H2,(H,24,25,26)/t16-,18?/m1/s1
InChIKeyYGWOVTVQOHKUQG-PYUWXLGESA-N
XLogP3.95
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloroanilino)pyrrolidin-2-one
CID 77392047
3-(cyclopentylamino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
CID 67972155
1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one
CID 67971659
3-(3,5-dichloro-4-fluoroanilino)-1-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
CID 77441355
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-(6-aminopyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one
CID 77392050
[6-[3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidin-1-yl]-5-fluoropyrimidin-4-yl]cyanamide
CID 123476445
(6R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-6-(3-chloro-5-fluoroanilino)-5,6-dihydro-2H-azepin-7-one
CID 67972111
2-(3-chloro-5-fluoroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 124564697
4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 131901668
2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 140673524

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloroanilino)-1-[(3R)-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)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one (CID 67034048) is 3-(3,5-dichloroanilino)-1-[(3R)-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)-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)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one is O=C1C(Nc2cc(Cl)cc(Cl)c2)CCN1[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 3-(3,5-dichloroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one?
The InChIKey is YGWOVTVQOHKUQG-PYUWXLGESA-N. The full InChI is InChI=1S/C21H22Cl2N6O/c22-13-8-14(23)10-15(9-13)27-18-4-7-29(21(18)30)16-2-1-6-28(11-16)20-17-3-5-24-19(17)25-12-26-20/h3,5,8-10,12,16,18,27H,1-2,4,6-7,11H2,(H,24,25,26)/t16-,18?/m1/s1.
What are the key properties of 3-(3,5-dichloroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one?
3-(3,5-dichloroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one has a molecular weight of 445.35 g/mol, XLogP of 3.95, 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)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 67034048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).