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

C20H22Cl2N6O — CID 86706444

IUPAC2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone
SMILESCN(c1ncnc2[nH]ccc12)[C@@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C20H22Cl2N6O/c1-27(20-17-4-5-23-19(17)25-12-26-20)16-3-2-6-28(11-16)18(29)10-24-15-8-13(21)7-14(22)9-15/h4-5,7-9,12,16,24H,2-3,6,10-11H2,1H3,(H,23,25,26)/t16-/m1/s1
InChIKeyRXWBGONJVWQVFN-MRXNPFEDSA-N
MW433.34 g/mol
LogP3.80
Rot. Bonds5

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

2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone (PubChem CID 86706444) has the molecular formula C20H22Cl2N6O and a molecular weight of 433.34 g/mol. Its IUPAC name is 2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone
PubChem CID86706444
Molecular FormulaC20H22Cl2N6O
Molecular Weight433.34 g/mol
Exact Mass432.12
IUPAC Name2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone
SMILESCN(c1ncnc2[nH]ccc12)[C@@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C20H22Cl2N6O/c1-27(20-17-4-5-23-19(17)25-12-26-20)16-3-2-6-28(11-16)18(29)10-24-15-8-13(21)7-14(22)9-15/h4-5,7-9,12,16,24H,2-3,6,10-11H2,1H3,(H,23,25,26)/t16-/m1/s1
InChIKeyRXWBGONJVWQVFN-MRXNPFEDSA-N
XLogP3.80
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone (CID 86706444) is 2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone is CN(c1ncnc2[nH]ccc12)[C@@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of 2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone?
The InChIKey is RXWBGONJVWQVFN-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22Cl2N6O/c1-27(20-17-4-5-23-19(17)25-12-26-20)16-3-2-6-28(11-16)18(29)10-24-15-8-13(21)7-14(22)9-15/h4-5,7-9,12,16,24H,2-3,6,10-11H2,1H3,(H,23,25,26)/t16-/m1/s1.
What are the key properties of 2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone?
2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone has a molecular weight of 433.34 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 86706444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).