2-(3-propan-2-ylanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide

C22H28N6O — CID 51001089

IUPAC2-(3-propan-2-ylanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESCC(C)c1cccc(NCC(=O)NC2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIInChI=1S/C22H28N6O/c1-15(2)16-5-3-6-17(11-16)24-12-20(29)27-18-7-4-10-28(13-18)22-19-8-9-23-21(19)25-14-26-22/h3,5-6,8-9,11,14-15,18,24H,4,7,10,12-13H2,1-2H3,(H,27,29)(H,23,25,26)
InChIKeyQVXZTIMJYXBMOI-UHFFFAOYSA-N
MW392.51 g/mol
LogP3.28
Rot. Bonds6

About 2-(3-propan-2-ylanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide

2-(3-propan-2-ylanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (PubChem CID 51001089) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 2-(3-propan-2-ylanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(3-propan-2-ylanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
PubChem CID51001089
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name2-(3-propan-2-ylanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESCC(C)c1cccc(NCC(=O)NC2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIInChI=1S/C22H28N6O/c1-15(2)16-5-3-6-17(11-16)24-12-20(29)27-18-7-4-10-28(13-18)22-19-8-9-23-21(19)25-14-26-22/h3,5-6,8-9,11,14-15,18,24H,4,7,10,12-13H2,1-2H3,(H,27,29)(H,23,25,26)
InChIKeyQVXZTIMJYXBMOI-UHFFFAOYSA-N
XLogP3.28
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-propan-2-ylanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The IUPAC name of 2-(3-propan-2-ylanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (CID 51001089) is 2-(3-propan-2-ylanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.
What is the SMILES notation for 2-(3-propan-2-ylanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The canonical SMILES for 2-(3-propan-2-ylanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is CC(C)c1cccc(NCC(=O)NC2CCCN(c3ncnc4[nH]ccc34)C2)c1.
What is the InChIKey of 2-(3-propan-2-ylanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The InChIKey is QVXZTIMJYXBMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-15(2)16-5-3-6-17(11-16)24-12-20(29)27-18-7-4-10-28(13-18)22-19-8-9-23-21(19)25-14-26-22/h3,5-6,8-9,11,14-15,18,24H,4,7,10,12-13H2,1-2H3,(H,27,29)(H,23,25,26).
What are the key properties of 2-(3-propan-2-ylanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
2-(3-propan-2-ylanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide has a molecular weight of 392.51 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propan-2-ylanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is sourced from PubChem (CID 51001089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).