[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-morpholin-4-ylmethanone

C22H27N5O4 — CID 118286352

IUPAC[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-morpholin-4-ylmethanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC(C)C)nc2[nH]ccc12
InChIInChI=1S/C22H27N5O4/c1-4-30-20-16-7-8-23-19(16)25-22(26-20)24-17-6-5-15(13-18(17)31-14(2)3)21(28)27-9-11-29-12-10-27/h5-8,13-14H,4,9-12H2,1-3H3,(H2,23,24,25,26)
InChIKeyJNEYRGCOLYRABZ-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.36
Rot. Bonds7

About [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-morpholin-4-ylmethanone

[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-morpholin-4-ylmethanone (PubChem CID 118286352) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-morpholin-4-ylmethanone
PubChem CID118286352
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-morpholin-4-ylmethanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC(C)C)nc2[nH]ccc12
InChIInChI=1S/C22H27N5O4/c1-4-30-20-16-7-8-23-19(16)25-22(26-20)24-17-6-5-15(13-18(17)31-14(2)3)21(28)27-9-11-29-12-10-27/h5-8,13-14H,4,9-12H2,1-3H3,(H2,23,24,25,26)
InChIKeyJNEYRGCOLYRABZ-UHFFFAOYSA-N
XLogP3.36
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
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

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-morpholin-4-ylmethanone (CID 118286352) is [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-morpholin-4-ylmethanone is CCOc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC(C)C)nc2[nH]ccc12.
What is the InChIKey of [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-morpholin-4-ylmethanone?
The InChIKey is JNEYRGCOLYRABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-4-30-20-16-7-8-23-19(16)25-22(26-20)24-17-6-5-15(13-18(17)31-14(2)3)21(28)27-9-11-29-12-10-27/h5-8,13-14H,4,9-12H2,1-3H3,(H2,23,24,25,26).
What are the key properties of [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-morpholin-4-ylmethanone?
[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-morpholin-4-ylmethanone has a molecular weight of 425.49 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 118286352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).