(2R)-2-(3,5-dichloroanilino)-1-[2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]butan-1-one

C21H25Cl2N7O — CID 56970497

IUPAC(2R)-2-(3,5-dichloroanilino)-1-[2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]butan-1-one
SMILESCC[C@@H](Nc1cc(Cl)cc(Cl)c1)C(=O)N1CCCC(Nc2ncnc3[nH]ncc23)C1C
InChIInChI=1S/C21H25Cl2N7O/c1-3-17(27-15-8-13(22)7-14(23)9-15)21(31)30-6-4-5-18(12(30)2)28-19-16-10-26-29-20(16)25-11-24-19/h7-12,17-18,27H,3-6H2,1-2H3,(H2,24,25,26,28,29)/t12?,17-,18?/m1/s1
InChIKeyIWVWWJCJLFPRFZ-AFSSOGTRSA-N
MW462.39 g/mol
LogP4.34
Rot. Bonds6

About (2R)-2-(3,5-dichloroanilino)-1-[2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]butan-1-one

(2R)-2-(3,5-dichloroanilino)-1-[2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]butan-1-one (PubChem CID 56970497) has the molecular formula C21H25Cl2N7O and a molecular weight of 462.39 g/mol. Its IUPAC name is (2R)-2-(3,5-dichloroanilino)-1-[2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-2-(3,5-dichloroanilino)-1-[2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]butan-1-one
PubChem CID56970497
Molecular FormulaC21H25Cl2N7O
Molecular Weight462.39 g/mol
Exact Mass461.15
IUPAC Name(2R)-2-(3,5-dichloroanilino)-1-[2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]butan-1-one
SMILESCC[C@@H](Nc1cc(Cl)cc(Cl)c1)C(=O)N1CCCC(Nc2ncnc3[nH]ncc23)C1C
InChIInChI=1S/C21H25Cl2N7O/c1-3-17(27-15-8-13(22)7-14(23)9-15)21(31)30-6-4-5-18(12(30)2)28-19-16-10-26-29-20(16)25-11-24-19/h7-12,17-18,27H,3-6H2,1-2H3,(H2,24,25,26,28,29)/t12?,17-,18?/m1/s1
InChIKeyIWVWWJCJLFPRFZ-AFSSOGTRSA-N
XLogP4.34
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,5-dichloroanilino)-1-[2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]butan-1-one?
The IUPAC name of (2R)-2-(3,5-dichloroanilino)-1-[2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]butan-1-one (CID 56970497) is (2R)-2-(3,5-dichloroanilino)-1-[2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]butan-1-one.
What is the SMILES notation for (2R)-2-(3,5-dichloroanilino)-1-[2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]butan-1-one?
The canonical SMILES for (2R)-2-(3,5-dichloroanilino)-1-[2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]butan-1-one is CC[C@@H](Nc1cc(Cl)cc(Cl)c1)C(=O)N1CCCC(Nc2ncnc3[nH]ncc23)C1C.
What is the InChIKey of (2R)-2-(3,5-dichloroanilino)-1-[2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]butan-1-one?
The InChIKey is IWVWWJCJLFPRFZ-AFSSOGTRSA-N. The full InChI is InChI=1S/C21H25Cl2N7O/c1-3-17(27-15-8-13(22)7-14(23)9-15)21(31)30-6-4-5-18(12(30)2)28-19-16-10-26-29-20(16)25-11-24-19/h7-12,17-18,27H,3-6H2,1-2H3,(H2,24,25,26,28,29)/t12?,17-,18?/m1/s1.
What are the key properties of (2R)-2-(3,5-dichloroanilino)-1-[2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]butan-1-one?
(2R)-2-(3,5-dichloroanilino)-1-[2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]butan-1-one has a molecular weight of 462.39 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,5-dichloroanilino)-1-[2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 56970497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).