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

C21H22N6 — CID 56885686

IUPAC4-(3-phenylpiperazin-1-yl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESc1ccc(C2CN(c3nc(-c4ccncc4)nc4c3CNC4)CCN2)cc1
InChIInChI=1S/C21H22N6/c1-2-4-15(5-3-1)19-14-27(11-10-24-19)21-17-12-23-13-18(17)25-20(26-21)16-6-8-22-9-7-16/h1-9,19,23-24H,10-14H2
InChIKeyHCLNZXKGMCNEEV-UHFFFAOYSA-N
MW358.45 g/mol
LogP2.29
Rot. Bonds3

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

4-(3-phenylpiperazin-1-yl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 56885686) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 4-(3-phenylpiperazin-1-yl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-(3-phenylpiperazin-1-yl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID56885686
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name4-(3-phenylpiperazin-1-yl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESc1ccc(C2CN(c3nc(-c4ccncc4)nc4c3CNC4)CCN2)cc1
InChIInChI=1S/C21H22N6/c1-2-4-15(5-3-1)19-14-27(11-10-24-19)21-17-12-23-13-18(17)25-20(26-21)16-6-8-22-9-7-16/h1-9,19,23-24H,10-14H2
InChIKeyHCLNZXKGMCNEEV-UHFFFAOYSA-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-(3-phenylpiperazin-1-yl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 4-(3-phenylpiperazin-1-yl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 56885686) is 4-(3-phenylpiperazin-1-yl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-(3-phenylpiperazin-1-yl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 4-(3-phenylpiperazin-1-yl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is c1ccc(C2CN(c3nc(-c4ccncc4)nc4c3CNC4)CCN2)cc1.
What is the InChIKey of 4-(3-phenylpiperazin-1-yl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is HCLNZXKGMCNEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6/c1-2-4-15(5-3-1)19-14-27(11-10-24-19)21-17-12-23-13-18(17)25-20(26-21)16-6-8-22-9-7-16/h1-9,19,23-24H,10-14H2.
What are the key properties of 4-(3-phenylpiperazin-1-yl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
4-(3-phenylpiperazin-1-yl)-2-pyridin-4-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-(3-phenylpiperazin-1-yl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 56885686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).