2-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole

C17H16N6O — CID 139023625

IUPAC2-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole
SMILESc1ccc2oc(N3CCN(c4ncnc5cc[nH]c45)CC3)nc2c1
InChIInChI=1S/C17H16N6O/c1-2-4-14-12(3-1)21-17(24-14)23-9-7-22(8-10-23)16-15-13(5-6-18-15)19-11-20-16/h1-6,11,18H,7-10H2
InChIKeyRJPPEIFXGPUBAK-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.43
Rot. Bonds2

About 2-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole

2-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole (PubChem CID 139023625) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is 2-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole
PubChem CID139023625
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name2-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole
SMILESc1ccc2oc(N3CCN(c4ncnc5cc[nH]c45)CC3)nc2c1
InChIInChI=1S/C17H16N6O/c1-2-4-14-12(3-1)21-17(24-14)23-9-7-22(8-10-23)16-15-13(5-6-18-15)19-11-20-16/h1-6,11,18H,7-10H2
InChIKeyRJPPEIFXGPUBAK-UHFFFAOYSA-N
XLogP2.43
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzoxazole
CID 24805905
2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1,3-benzoxazole
CID 70720553
2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzoxazole
CID 36581573
7,10-bis(1,3-benzoxazol-2-yl)-1-oxa-4,13-dithia-7,10-diazacyclopentadecane
CID 15321742
2-(4-benzhydrylpiperazin-1-yl)-1,3-benzoxazole
CID 24632071
2-(4-propylpiperazin-1-yl)-1,3-benzoxazole
CID 11395660
4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidine
CID 138380469
2-[4-(thian-4-yl)piperazin-1-yl]-1,3-benzoxazole
CID 91840493
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzoxazole
CID 51179578
2-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]-1,3-benzoxazole
CID 154581141
7-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidine
CID 72927900

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole (CID 139023625) is 2-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole is c1ccc2oc(N3CCN(c4ncnc5cc[nH]c45)CC3)nc2c1.
What is the InChIKey of 2-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole?
The InChIKey is RJPPEIFXGPUBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O/c1-2-4-14-12(3-1)21-17(24-14)23-9-7-22(8-10-23)16-15-13(5-6-18-15)19-11-20-16/h1-6,11,18H,7-10H2.
What are the key properties of 2-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole?
2-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole has a molecular weight of 320.36 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 139023625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).