N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-methylbutanamide

C22H30N6O — CID 42673960

IUPACN-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-methylbutanamide
SMILESCCC(C)c1nc(NCCNC(=O)CC(C)C)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C22H30N6O/c1-5-16(4)20-26-21(24-12-11-23-19(29)13-15(2)3)18-14-25-28(22(18)27-20)17-9-7-6-8-10-17/h6-10,14-16H,5,11-13H2,1-4H3,(H,23,29)(H,24,26,27)
InChIKeyZGKPNISPMUNNHA-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.90
Rot. Bonds9

About N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-methylbutanamide

N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-methylbutanamide (PubChem CID 42673960) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-methylbutanamide
PubChem CID42673960
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC NameN-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-methylbutanamide
SMILESCCC(C)c1nc(NCCNC(=O)CC(C)C)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C22H30N6O/c1-5-16(4)20-26-21(24-12-11-23-19(29)13-15(2)3)18-14-25-28(22(18)27-20)17-9-7-6-8-10-17/h6-10,14-16H,5,11-13H2,1-4H3,(H,23,29)(H,24,26,27)
InChIKeyZGKPNISPMUNNHA-UHFFFAOYSA-N
XLogP3.90
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-methylbutanamide?
The IUPAC name of N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-methylbutanamide (CID 42673960) is N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-methylbutanamide.
What is the SMILES notation for N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-methylbutanamide?
The canonical SMILES for N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-methylbutanamide is CCC(C)c1nc(NCCNC(=O)CC(C)C)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-methylbutanamide?
The InChIKey is ZGKPNISPMUNNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-5-16(4)20-26-21(24-12-11-23-19(29)13-15(2)3)18-14-25-28(22(18)27-20)17-9-7-6-8-10-17/h6-10,14-16H,5,11-13H2,1-4H3,(H,23,29)(H,24,26,27).
What are the key properties of N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-methylbutanamide?
N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-methylbutanamide has a molecular weight of 394.52 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-methylbutanamide is sourced from PubChem (CID 42673960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).