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

C19H21Cl2N7O — CID 56969654

IUPAC2-(3,5-dichloroanilino)-1-[(2R,3R)-2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
SMILESC[C@@H]1[C@H](Nc2ncnc3[nH]ncc23)CCCN1C(=O)CNc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H21Cl2N7O/c1-11-16(26-18-15-8-25-27-19(15)24-10-23-18)3-2-4-28(11)17(29)9-22-14-6-12(20)5-13(21)7-14/h5-8,10-11,16,22H,2-4,9H2,1H3,(H2,23,24,25,26,27)/t11-,16-/m1/s1
InChIKeyICVUUBMGMAVAOQ-BDJLRTHQSA-N
MW434.33 g/mol
LogP3.56
Rot. Bonds5

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

2-(3,5-dichloroanilino)-1-[(2R,3R)-2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone (PubChem CID 56969654) has the molecular formula C19H21Cl2N7O and a molecular weight of 434.33 g/mol. Its IUPAC name is 2-(3,5-dichloroanilino)-1-[(2R,3R)-2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dichloroanilino)-1-[(2R,3R)-2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
PubChem CID56969654
Molecular FormulaC19H21Cl2N7O
Molecular Weight434.33 g/mol
Exact Mass433.12
IUPAC Name2-(3,5-dichloroanilino)-1-[(2R,3R)-2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
SMILESC[C@@H]1[C@H](Nc2ncnc3[nH]ncc23)CCCN1C(=O)CNc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H21Cl2N7O/c1-11-16(26-18-15-8-25-27-19(15)24-10-23-18)3-2-4-28(11)17(29)9-22-14-6-12(20)5-13(21)7-14/h5-8,10-11,16,22H,2-4,9H2,1H3,(H2,23,24,25,26,27)/t11-,16-/m1/s1
InChIKeyICVUUBMGMAVAOQ-BDJLRTHQSA-N
XLogP3.56
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 53.56
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)-1-[(2R,3R)-2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dichloroanilino)-1-[(2R,3R)-2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone (CID 56969654) is 2-(3,5-dichloroanilino)-1-[(2R,3R)-2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dichloroanilino)-1-[(2R,3R)-2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dichloroanilino)-1-[(2R,3R)-2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone is C[C@@H]1[C@H](Nc2ncnc3[nH]ncc23)CCCN1C(=O)CNc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-(3,5-dichloroanilino)-1-[(2R,3R)-2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone?
The InChIKey is ICVUUBMGMAVAOQ-BDJLRTHQSA-N. The full InChI is InChI=1S/C19H21Cl2N7O/c1-11-16(26-18-15-8-25-27-19(15)24-10-23-18)3-2-4-28(11)17(29)9-22-14-6-12(20)5-13(21)7-14/h5-8,10-11,16,22H,2-4,9H2,1H3,(H2,23,24,25,26,27)/t11-,16-/m1/s1.
What are the key properties of 2-(3,5-dichloroanilino)-1-[(2R,3R)-2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone?
2-(3,5-dichloroanilino)-1-[(2R,3R)-2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone has a molecular weight of 434.33 g/mol, XLogP of 3.56, 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)-1-[(2R,3R)-2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 56969654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).