7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyrrolo[1,2-a]pyrimidin-7-yl-2H-chromen-2-ol

C22H24N4O2 — CID 139439044

IUPAC7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyrrolo[1,2-a]pyrimidin-7-yl-2H-chromen-2-ol
SMILESC[C@@H]1CN(c2ccc3c(c2)OC(O)C(c2cc4ncccn4c2)=C3)C[C@H](C)N1
InChIInChI=1S/C22H24N4O2/c1-14-11-26(12-15(2)24-14)18-5-4-16-8-19(22(27)28-20(16)10-18)17-9-21-23-6-3-7-25(21)13-17/h3-10,13-15,22,24,27H,11-12H2,1-2H3/t14-,15+,22?
InChIKeyTYBZRDJSRUMWNK-SZLXDWMPSA-N
MW376.46 g/mol
LogP2.77
Rot. Bonds2

About 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyrrolo[1,2-a]pyrimidin-7-yl-2H-chromen-2-ol

7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyrrolo[1,2-a]pyrimidin-7-yl-2H-chromen-2-ol (PubChem CID 139439044) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyrrolo[1,2-a]pyrimidin-7-yl-2H-chromen-2-ol.

Molecular Properties

Compound Name7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyrrolo[1,2-a]pyrimidin-7-yl-2H-chromen-2-ol
PubChem CID139439044
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyrrolo[1,2-a]pyrimidin-7-yl-2H-chromen-2-ol
SMILESC[C@@H]1CN(c2ccc3c(c2)OC(O)C(c2cc4ncccn4c2)=C3)C[C@H](C)N1
InChIInChI=1S/C22H24N4O2/c1-14-11-26(12-15(2)24-14)18-5-4-16-8-19(22(27)28-20(16)10-18)17-9-21-23-6-3-7-25(21)13-17/h3-10,13-15,22,24,27H,11-12H2,1-2H3/t14-,15+,22?
InChIKeyTYBZRDJSRUMWNK-SZLXDWMPSA-N
XLogP2.77
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyrrolo[1,2-a]pyrimidin-7-yl-2H-chromen-2-ol?
The IUPAC name of 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyrrolo[1,2-a]pyrimidin-7-yl-2H-chromen-2-ol (CID 139439044) is 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyrrolo[1,2-a]pyrimidin-7-yl-2H-chromen-2-ol.
What is the SMILES notation for 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyrrolo[1,2-a]pyrimidin-7-yl-2H-chromen-2-ol?
The canonical SMILES for 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyrrolo[1,2-a]pyrimidin-7-yl-2H-chromen-2-ol is C[C@@H]1CN(c2ccc3c(c2)OC(O)C(c2cc4ncccn4c2)=C3)C[C@H](C)N1.
What is the InChIKey of 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyrrolo[1,2-a]pyrimidin-7-yl-2H-chromen-2-ol?
The InChIKey is TYBZRDJSRUMWNK-SZLXDWMPSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-14-11-26(12-15(2)24-14)18-5-4-16-8-19(22(27)28-20(16)10-18)17-9-21-23-6-3-7-25(21)13-17/h3-10,13-15,22,24,27H,11-12H2,1-2H3/t14-,15+,22?.
What are the key properties of 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyrrolo[1,2-a]pyrimidin-7-yl-2H-chromen-2-ol?
7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyrrolo[1,2-a]pyrimidin-7-yl-2H-chromen-2-ol has a molecular weight of 376.46 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyrrolo[1,2-a]pyrimidin-7-yl-2H-chromen-2-ol is sourced from PubChem (CID 139439044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).