1-[4-[4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]piperazin-1-yl]ethanone

C21H32N6O — CID 162670248

IUPAC1-[4-[4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C2CCC(Nc3ncnc4[nH]cc(C(C)C)c34)CC2)CC1
InChIInChI=1S/C21H32N6O/c1-14(2)18-12-22-20-19(18)21(24-13-23-20)25-16-4-6-17(7-5-16)27-10-8-26(9-11-27)15(3)28/h12-14,16-17H,4-11H2,1-3H3,(H2,22,23,24,25)
InChIKeyACJQMCQTSXRKNU-UHFFFAOYSA-N
MW384.53 g/mol
LogP2.97
Rot. Bonds4

About 1-[4-[4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]piperazin-1-yl]ethanone

1-[4-[4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]piperazin-1-yl]ethanone (PubChem CID 162670248) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is 1-[4-[4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]piperazin-1-yl]ethanone
PubChem CID162670248
Molecular FormulaC21H32N6O
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC Name1-[4-[4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C2CCC(Nc3ncnc4[nH]cc(C(C)C)c34)CC2)CC1
InChIInChI=1S/C21H32N6O/c1-14(2)18-12-22-20-19(18)21(24-13-23-20)25-16-4-6-17(7-5-16)27-10-8-26(9-11-27)15(3)28/h12-14,16-17H,4-11H2,1-3H3,(H2,22,23,24,25)
InChIKeyACJQMCQTSXRKNU-UHFFFAOYSA-N
XLogP2.97
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]piperazin-1-yl]ethanone (CID 162670248) is 1-[4-[4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C2CCC(Nc3ncnc4[nH]cc(C(C)C)c34)CC2)CC1.
What is the InChIKey of 1-[4-[4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]piperazin-1-yl]ethanone?
The InChIKey is ACJQMCQTSXRKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O/c1-14(2)18-12-22-20-19(18)21(24-13-23-20)25-16-4-6-17(7-5-16)27-10-8-26(9-11-27)15(3)28/h12-14,16-17H,4-11H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 1-[4-[4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]piperazin-1-yl]ethanone?
1-[4-[4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]piperazin-1-yl]ethanone has a molecular weight of 384.53 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 162670248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).