4-[(3R)-3-phenylpiperazin-1-yl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

C21H22N6 — CID 95723333

IUPAC4-[(3R)-3-phenylpiperazin-1-yl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESc1ccc([C@@H]2CN(c3nc(-c4cccnc4)nc4c3CNC4)CCN2)cc1
InChIInChI=1S/C21H22N6/c1-2-5-15(6-3-1)19-14-27(10-9-24-19)21-17-12-23-13-18(17)25-20(26-21)16-7-4-8-22-11-16/h1-8,11,19,23-24H,9-10,12-14H2/t19-/m0/s1
InChIKeyXFMUGHXIALRPHG-IBGZPJMESA-N
MW358.45 g/mol
LogP2.29
Rot. Bonds3

About 4-[(3R)-3-phenylpiperazin-1-yl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

4-[(3R)-3-phenylpiperazin-1-yl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 95723333) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 4-[(3R)-3-phenylpiperazin-1-yl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-[(3R)-3-phenylpiperazin-1-yl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID95723333
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name4-[(3R)-3-phenylpiperazin-1-yl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESc1ccc([C@@H]2CN(c3nc(-c4cccnc4)nc4c3CNC4)CCN2)cc1
InChIInChI=1S/C21H22N6/c1-2-5-15(6-3-1)19-14-27(10-9-24-19)21-17-12-23-13-18(17)25-20(26-21)16-7-4-8-22-11-16/h1-8,11,19,23-24H,9-10,12-14H2/t19-/m0/s1
InChIKeyXFMUGHXIALRPHG-IBGZPJMESA-N
XLogP2.29
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-phenylpiperazin-1-yl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 4-[(3R)-3-phenylpiperazin-1-yl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 95723333) is 4-[(3R)-3-phenylpiperazin-1-yl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-[(3R)-3-phenylpiperazin-1-yl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 4-[(3R)-3-phenylpiperazin-1-yl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is c1ccc([C@@H]2CN(c3nc(-c4cccnc4)nc4c3CNC4)CCN2)cc1.
What is the InChIKey of 4-[(3R)-3-phenylpiperazin-1-yl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is XFMUGHXIALRPHG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N6/c1-2-5-15(6-3-1)19-14-27(10-9-24-19)21-17-12-23-13-18(17)25-20(26-21)16-7-4-8-22-11-16/h1-8,11,19,23-24H,9-10,12-14H2/t19-/m0/s1.
What are the key properties of 4-[(3R)-3-phenylpiperazin-1-yl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
4-[(3R)-3-phenylpiperazin-1-yl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 358.45 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-phenylpiperazin-1-yl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 95723333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).