[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone

C22H27N5O4 — CID 118286447

IUPAC[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2OC)nc2[nH]ccc12
InChIInChI=1S/C22H27N5O4/c1-5-30-20-16-8-9-23-19(16)25-22(26-20)24-17-7-6-15(10-18(17)29-4)21(28)27-11-13(2)31-14(3)12-27/h6-10,13-14H,5,11-12H2,1-4H3,(H2,23,24,25,26)/t13-,14+
InChIKeyAGWWXSQXUZZVCL-OKILXGFUSA-N
MW425.49 g/mol
LogP3.36
Rot. Bonds6

About [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone

[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone (PubChem CID 118286447) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone.

Molecular Properties

Compound Name[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone
PubChem CID118286447
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2OC)nc2[nH]ccc12
InChIInChI=1S/C22H27N5O4/c1-5-30-20-16-8-9-23-19(16)25-22(26-20)24-17-7-6-15(10-18(17)29-4)21(28)27-11-13(2)31-14(3)12-27/h6-10,13-14H,5,11-12H2,1-4H3,(H2,23,24,25,26)/t13-,14+
InChIKeyAGWWXSQXUZZVCL-OKILXGFUSA-N
XLogP3.36
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone?
The IUPAC name of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone (CID 118286447) is [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone.
What is the SMILES notation for [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone?
The canonical SMILES for [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone is CCOc1nc(Nc2ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2OC)nc2[nH]ccc12.
What is the InChIKey of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone?
The InChIKey is AGWWXSQXUZZVCL-OKILXGFUSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-5-30-20-16-8-9-23-19(16)25-22(26-20)24-17-7-6-15(10-18(17)29-4)21(28)27-11-13(2)31-14(3)12-27/h6-10,13-14H,5,11-12H2,1-4H3,(H2,23,24,25,26)/t13-,14+.
What are the key properties of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone?
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone has a molecular weight of 425.49 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone is sourced from PubChem (CID 118286447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).