2,2-dimethyl-7-[2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3H-chromen-4-one

C22H24N4O3 — CID 168773137

IUPAC2,2-dimethyl-7-[2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2ccc(-c3c[nH]c4nc(NC5CCOCC5)ncc34)cc2O1
InChIInChI=1S/C22H24N4O3/c1-22(2)10-18(27)15-4-3-13(9-19(15)29-22)16-11-23-20-17(16)12-24-21(26-20)25-14-5-7-28-8-6-14/h3-4,9,11-12,14H,5-8,10H2,1-2H3,(H2,23,24,25,26)
InChIKeyQSXXKRMOQNTZRM-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.96
Rot. Bonds3

About 2,2-dimethyl-7-[2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3H-chromen-4-one

2,2-dimethyl-7-[2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3H-chromen-4-one (PubChem CID 168773137) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2,2-dimethyl-7-[2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3H-chromen-4-one.

Molecular Properties

Compound Name2,2-dimethyl-7-[2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3H-chromen-4-one
PubChem CID168773137
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name2,2-dimethyl-7-[2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2ccc(-c3c[nH]c4nc(NC5CCOCC5)ncc34)cc2O1
InChIInChI=1S/C22H24N4O3/c1-22(2)10-18(27)15-4-3-13(9-19(15)29-22)16-11-23-20-17(16)12-24-21(26-20)25-14-5-7-28-8-6-14/h3-4,9,11-12,14H,5-8,10H2,1-2H3,(H2,23,24,25,26)
InChIKeyQSXXKRMOQNTZRM-UHFFFAOYSA-N
XLogP3.96
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-[2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3H-chromen-4-one?
The IUPAC name of 2,2-dimethyl-7-[2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3H-chromen-4-one (CID 168773137) is 2,2-dimethyl-7-[2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3H-chromen-4-one.
What is the SMILES notation for 2,2-dimethyl-7-[2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3H-chromen-4-one?
The canonical SMILES for 2,2-dimethyl-7-[2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3H-chromen-4-one is CC1(C)CC(=O)c2ccc(-c3c[nH]c4nc(NC5CCOCC5)ncc34)cc2O1.
What is the InChIKey of 2,2-dimethyl-7-[2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3H-chromen-4-one?
The InChIKey is QSXXKRMOQNTZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-22(2)10-18(27)15-4-3-13(9-19(15)29-22)16-11-23-20-17(16)12-24-21(26-20)25-14-5-7-28-8-6-14/h3-4,9,11-12,14H,5-8,10H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 2,2-dimethyl-7-[2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3H-chromen-4-one?
2,2-dimethyl-7-[2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3H-chromen-4-one has a molecular weight of 392.46 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-[2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3H-chromen-4-one is sourced from PubChem (CID 168773137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).