5,5-dimethyl-7-[(1S)-1-phenylethyl]-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one

C21H21N5O — CID 70942743

IUPAC5,5-dimethyl-7-[(1S)-1-phenylethyl]-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one
SMILESC[C@@H](c1ccccc1)N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc21
InChIInChI=1S/C21H21N5O/c1-14(15-8-5-4-6-9-15)26-18-17(21(2,3)19(26)27)13-23-20(25-18)24-16-10-7-11-22-12-16/h4-14H,1-3H3,(H,23,24,25)/t14-/m0/s1
InChIKeyLNCUDNJUDSTTIM-AWEZNQCLSA-N
MW359.43 g/mol
LogP4.00
Rot. Bonds4

About 5,5-dimethyl-7-[(1S)-1-phenylethyl]-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one

5,5-dimethyl-7-[(1S)-1-phenylethyl]-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 70942743) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 5,5-dimethyl-7-[(1S)-1-phenylethyl]-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name5,5-dimethyl-7-[(1S)-1-phenylethyl]-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID70942743
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name5,5-dimethyl-7-[(1S)-1-phenylethyl]-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one
SMILESC[C@@H](c1ccccc1)N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc21
InChIInChI=1S/C21H21N5O/c1-14(15-8-5-4-6-9-15)26-18-17(21(2,3)19(26)27)13-23-20(25-18)24-16-10-7-11-22-12-16/h4-14H,1-3H3,(H,23,24,25)/t14-/m0/s1
InChIKeyLNCUDNJUDSTTIM-AWEZNQCLSA-N
XLogP4.00
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-7-[(1S)-1-phenylethyl]-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 5,5-dimethyl-7-[(1S)-1-phenylethyl]-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one (CID 70942743) is 5,5-dimethyl-7-[(1S)-1-phenylethyl]-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 5,5-dimethyl-7-[(1S)-1-phenylethyl]-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 5,5-dimethyl-7-[(1S)-1-phenylethyl]-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one is C[C@@H](c1ccccc1)N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc21.
What is the InChIKey of 5,5-dimethyl-7-[(1S)-1-phenylethyl]-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is LNCUDNJUDSTTIM-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21N5O/c1-14(15-8-5-4-6-9-15)26-18-17(21(2,3)19(26)27)13-23-20(25-18)24-16-10-7-11-22-12-16/h4-14H,1-3H3,(H,23,24,25)/t14-/m0/s1.
What are the key properties of 5,5-dimethyl-7-[(1S)-1-phenylethyl]-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one?
5,5-dimethyl-7-[(1S)-1-phenylethyl]-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 359.43 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-7-[(1S)-1-phenylethyl]-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 70942743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).