1,3,6-trimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C21H28N6 — CID 70767693

IUPAC1,3,6-trimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1nc(NCC2CCN(Cc3ccccc3C)C2)c2c(C)nn(C)c2n1
InChIInChI=1S/C21H28N6/c1-14-7-5-6-8-18(14)13-27-10-9-17(12-27)11-22-20-19-15(2)25-26(4)21(19)24-16(3)23-20/h5-8,17H,9-13H2,1-4H3,(H,22,23,24)
InChIKeyKBPHRZFMMPPGQZ-UHFFFAOYSA-N
MW364.50 g/mol
LogP3.22
Rot. Bonds5

About 1,3,6-trimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

1,3,6-trimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 70767693) has the molecular formula C21H28N6 and a molecular weight of 364.50 g/mol. Its IUPAC name is 1,3,6-trimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1,3,6-trimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID70767693
Molecular FormulaC21H28N6
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC Name1,3,6-trimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1nc(NCC2CCN(Cc3ccccc3C)C2)c2c(C)nn(C)c2n1
InChIInChI=1S/C21H28N6/c1-14-7-5-6-8-18(14)13-27-10-9-17(12-27)11-22-20-19-15(2)25-26(4)21(19)24-16(3)23-20/h5-8,17H,9-13H2,1-4H3,(H,22,23,24)
InChIKeyKBPHRZFMMPPGQZ-UHFFFAOYSA-N
XLogP3.22
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,3,6-trimethyl-N-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 95892087
5-chloro-2-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]pyrimidin-4-amine
CID 135114553
2-methyl-N-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
CID 97131001
6-methyl-N-[[(3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 124595699
2,4-dimethyl-N-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]pyrimidine-5-carboxamide
CID 95199376
1-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)pyrazole-5-carboxamide
CID 70767251
N-[[1-[(2-methylphenyl)methyl]piperidin-3-yl]methyl]ethanamine
CID 54793885
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]acetamide
CID 125168955
2-methyl-N-[[1-[2-(2-methylphenyl)ethyl]pyrrolidin-3-yl]methyl]propan-2-amine
CID 79749802
N-[[(3S)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide
CID 125156142
3-(2-methylbenzimidazol-1-yl)-N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]propanamide
CID 131903613
N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 56903299

Frequently Asked Questions

What is the IUPAC name of 1,3,6-trimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1,3,6-trimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 70767693) is 1,3,6-trimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1,3,6-trimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1,3,6-trimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1nc(NCC2CCN(Cc3ccccc3C)C2)c2c(C)nn(C)c2n1.
What is the InChIKey of 1,3,6-trimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KBPHRZFMMPPGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6/c1-14-7-5-6-8-18(14)13-27-10-9-17(12-27)11-22-20-19-15(2)25-26(4)21(19)24-16(3)23-20/h5-8,17H,9-13H2,1-4H3,(H,22,23,24).
What are the key properties of 1,3,6-trimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1,3,6-trimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 364.50 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 70767693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).