1-methyl-N-[(2S)-2-piperidin-1-ylbutyl]-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

C18H30N6 — CID 95725455

IUPAC1-methyl-N-[(2S)-2-piperidin-1-ylbutyl]-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC[C@@H](CNc1nc(C(C)C)nc2c1cnn2C)N1CCCCC1
InChIInChI=1S/C18H30N6/c1-5-14(24-9-7-6-8-10-24)11-19-17-15-12-20-23(4)18(15)22-16(21-17)13(2)3/h12-14H,5-11H2,1-4H3,(H,19,21,22)/t14-/m0/s1
InChIKeyPWKSYJXEGDFHHG-AWEZNQCLSA-N
MW330.48 g/mol
LogP3.16
Rot. Bonds6

About 1-methyl-N-[(2S)-2-piperidin-1-ylbutyl]-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

1-methyl-N-[(2S)-2-piperidin-1-ylbutyl]-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 95725455) has the molecular formula C18H30N6 and a molecular weight of 330.48 g/mol. Its IUPAC name is 1-methyl-N-[(2S)-2-piperidin-1-ylbutyl]-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-methyl-N-[(2S)-2-piperidin-1-ylbutyl]-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID95725455
Molecular FormulaC18H30N6
Molecular Weight330.48 g/mol
Exact Mass330.25
IUPAC Name1-methyl-N-[(2S)-2-piperidin-1-ylbutyl]-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC[C@@H](CNc1nc(C(C)C)nc2c1cnn2C)N1CCCCC1
InChIInChI=1S/C18H30N6/c1-5-14(24-9-7-6-8-10-24)11-19-17-15-12-20-23(4)18(15)22-16(21-17)13(2)3/h12-14H,5-11H2,1-4H3,(H,19,21,22)/t14-/m0/s1
InChIKeyPWKSYJXEGDFHHG-AWEZNQCLSA-N
XLogP3.16
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(2S)-2-piperidin-1-ylbutyl]-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-methyl-N-[(2S)-2-piperidin-1-ylbutyl]-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 95725455) is 1-methyl-N-[(2S)-2-piperidin-1-ylbutyl]-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-methyl-N-[(2S)-2-piperidin-1-ylbutyl]-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-methyl-N-[(2S)-2-piperidin-1-ylbutyl]-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is CC[C@@H](CNc1nc(C(C)C)nc2c1cnn2C)N1CCCCC1.
What is the InChIKey of 1-methyl-N-[(2S)-2-piperidin-1-ylbutyl]-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is PWKSYJXEGDFHHG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H30N6/c1-5-14(24-9-7-6-8-10-24)11-19-17-15-12-20-23(4)18(15)22-16(21-17)13(2)3/h12-14H,5-11H2,1-4H3,(H,19,21,22)/t14-/m0/s1.
What are the key properties of 1-methyl-N-[(2S)-2-piperidin-1-ylbutyl]-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
1-methyl-N-[(2S)-2-piperidin-1-ylbutyl]-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 330.48 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(2S)-2-piperidin-1-ylbutyl]-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 95725455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).