4-chloro-7-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one

C19H22ClN5O2 — CID 175988874

IUPAC4-chloro-7-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one
SMILESC[C@@H]1CN(c2ccc(N3C(=O)C(C)(C)c4c(Cl)ncnc43)cn2)C[C@H](C)O1
InChIInChI=1S/C19H22ClN5O2/c1-11-8-24(9-12(2)27-11)14-6-5-13(7-21-14)25-17-15(16(20)22-10-23-17)19(3,4)18(25)26/h5-7,10-12H,8-9H2,1-4H3/t11-,12+
InChIKeyBAQYLJYYSNMMPU-TXEJJXNPSA-N
MW387.87 g/mol
LogP3.09
Rot. Bonds2

About 4-chloro-7-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one

4-chloro-7-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 175988874) has the molecular formula C19H22ClN5O2 and a molecular weight of 387.87 g/mol. Its IUPAC name is 4-chloro-7-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-chloro-7-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one
PubChem CID175988874
Molecular FormulaC19H22ClN5O2
Molecular Weight387.87 g/mol
Exact Mass387.15
IUPAC Name4-chloro-7-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one
SMILESC[C@@H]1CN(c2ccc(N3C(=O)C(C)(C)c4c(Cl)ncnc43)cn2)C[C@H](C)O1
InChIInChI=1S/C19H22ClN5O2/c1-11-8-24(9-12(2)27-11)14-6-5-13(7-21-14)25-17-15(16(20)22-10-23-17)19(3,4)18(25)26/h5-7,10-12H,8-9H2,1-4H3/t11-,12+
InChIKeyBAQYLJYYSNMMPU-TXEJJXNPSA-N
XLogP3.09
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-chloro-7-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one (CID 175988874) is 4-chloro-7-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-chloro-7-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-chloro-7-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one is C[C@@H]1CN(c2ccc(N3C(=O)C(C)(C)c4c(Cl)ncnc43)cn2)C[C@H](C)O1.
What is the InChIKey of 4-chloro-7-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is BAQYLJYYSNMMPU-TXEJJXNPSA-N. The full InChI is InChI=1S/C19H22ClN5O2/c1-11-8-24(9-12(2)27-11)14-6-5-13(7-21-14)25-17-15(16(20)22-10-23-17)19(3,4)18(25)26/h5-7,10-12H,8-9H2,1-4H3/t11-,12+.
What are the key properties of 4-chloro-7-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one?
4-chloro-7-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 387.87 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 175988874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).