1,3-dimethyl-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

C20H28N8 — CID 95861426

IUPAC1,3-dimethyl-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1nn(C)c2nc(-c3ccccn3)nc(NC[C@H](C)N3CCN(C)CC3)c12
InChIInChI=1S/C20H28N8/c1-14(28-11-9-26(3)10-12-28)13-22-19-17-15(2)25-27(4)20(17)24-18(23-19)16-7-5-6-8-21-16/h5-8,14H,9-13H2,1-4H3,(H,22,23,24)/t14-/m0/s1
InChIKeyNIJLORRNYZLJRR-AWEZNQCLSA-N
MW380.50 g/mol
LogP1.78
Rot. Bonds5

About 1,3-dimethyl-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

1,3-dimethyl-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 95861426) has the molecular formula C20H28N8 and a molecular weight of 380.50 g/mol. Its IUPAC name is 1,3-dimethyl-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1,3-dimethyl-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID95861426
Molecular FormulaC20H28N8
Molecular Weight380.50 g/mol
Exact Mass380.24
IUPAC Name1,3-dimethyl-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1nn(C)c2nc(-c3ccccn3)nc(NC[C@H](C)N3CCN(C)CC3)c12
InChIInChI=1S/C20H28N8/c1-14(28-11-9-26(3)10-12-28)13-22-19-17-15(2)25-27(4)20(17)24-18(23-19)16-7-5-6-8-21-16/h5-8,14H,9-13H2,1-4H3,(H,22,23,24)/t14-/m0/s1
InChIKeyNIJLORRNYZLJRR-AWEZNQCLSA-N
XLogP1.78
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1,3-dimethyl-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 95861426) is 1,3-dimethyl-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1,3-dimethyl-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1,3-dimethyl-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is Cc1nn(C)c2nc(-c3ccccn3)nc(NC[C@H](C)N3CCN(C)CC3)c12.
What is the InChIKey of 1,3-dimethyl-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NIJLORRNYZLJRR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H28N8/c1-14(28-11-9-26(3)10-12-28)13-22-19-17-15(2)25-27(4)20(17)24-18(23-19)16-7-5-6-8-21-16/h5-8,14H,9-13H2,1-4H3,(H,22,23,24)/t14-/m0/s1.
What are the key properties of 1,3-dimethyl-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
1,3-dimethyl-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 380.50 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]-6-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 95861426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).