2-(3,5-dichloroanilino)-N-[(3R)-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide

C19H20Cl2N6O2 — CID 67969384

IUPAC2-(3,5-dichloroanilino)-N-[(3R)-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESO=C1Cc2c(ncnc2N2CCC[C@@H](NC(=O)CNc3cc(Cl)cc(Cl)c3)C2)N1
InChIInChI=1S/C19H20Cl2N6O2/c20-11-4-12(21)6-14(5-11)22-8-17(29)25-13-2-1-3-27(9-13)19-15-7-16(28)26-18(15)23-10-24-19/h4-6,10,13,22H,1-3,7-9H2,(H,25,29)(H,23,24,26,28)/t13-/m1/s1
InChIKeyZNTRFANEWJADFS-CYBMUJFWSA-N
MW435.32 g/mol
LogP2.48
Rot. Bonds5

About 2-(3,5-dichloroanilino)-N-[(3R)-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide

2-(3,5-dichloroanilino)-N-[(3R)-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (PubChem CID 67969384) has the molecular formula C19H20Cl2N6O2 and a molecular weight of 435.32 g/mol. Its IUPAC name is 2-(3,5-dichloroanilino)-N-[(3R)-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(3,5-dichloroanilino)-N-[(3R)-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
PubChem CID67969384
Molecular FormulaC19H20Cl2N6O2
Molecular Weight435.32 g/mol
Exact Mass434.10
IUPAC Name2-(3,5-dichloroanilino)-N-[(3R)-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESO=C1Cc2c(ncnc2N2CCC[C@@H](NC(=O)CNc3cc(Cl)cc(Cl)c3)C2)N1
InChIInChI=1S/C19H20Cl2N6O2/c20-11-4-12(21)6-14(5-11)22-8-17(29)25-13-2-1-3-27(9-13)19-15-7-16(28)26-18(15)23-10-24-19/h4-6,10,13,22H,1-3,7-9H2,(H,25,29)(H,23,24,26,28)/t13-/m1/s1
InChIKeyZNTRFANEWJADFS-CYBMUJFWSA-N
XLogP2.48
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloroanilino)-N-[(3R)-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The IUPAC name of 2-(3,5-dichloroanilino)-N-[(3R)-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (CID 67969384) is 2-(3,5-dichloroanilino)-N-[(3R)-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.
What is the SMILES notation for 2-(3,5-dichloroanilino)-N-[(3R)-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The canonical SMILES for 2-(3,5-dichloroanilino)-N-[(3R)-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is O=C1Cc2c(ncnc2N2CCC[C@@H](NC(=O)CNc3cc(Cl)cc(Cl)c3)C2)N1.
What is the InChIKey of 2-(3,5-dichloroanilino)-N-[(3R)-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The InChIKey is ZNTRFANEWJADFS-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20Cl2N6O2/c20-11-4-12(21)6-14(5-11)22-8-17(29)25-13-2-1-3-27(9-13)19-15-7-16(28)26-18(15)23-10-24-19/h4-6,10,13,22H,1-3,7-9H2,(H,25,29)(H,23,24,26,28)/t13-/m1/s1.
What are the key properties of 2-(3,5-dichloroanilino)-N-[(3R)-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
2-(3,5-dichloroanilino)-N-[(3R)-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide has a molecular weight of 435.32 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloroanilino)-N-[(3R)-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is sourced from PubChem (CID 67969384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).