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

C21H25N5O4 — CID 118286384

IUPAC[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(3S)-3-methylmorpholin-4-yl]methanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCOC[C@@H]3C)cc2OC)nc2[nH]ccc12
InChIInChI=1S/C21H25N5O4/c1-4-30-19-15-7-8-22-18(15)24-21(25-19)23-16-6-5-14(11-17(16)28-3)20(27)26-9-10-29-12-13(26)2/h5-8,11,13H,4,9-10,12H2,1-3H3,(H2,22,23,24,25)/t13-/m0/s1
InChIKeyLMFRLKQMMLEFRK-ZDUSSCGKSA-N
MW411.46 g/mol
LogP2.97
Rot. Bonds6

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

[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(3S)-3-methylmorpholin-4-yl]methanone (PubChem CID 118286384) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(3S)-3-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(3S)-3-methylmorpholin-4-yl]methanone
PubChem CID118286384
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(3S)-3-methylmorpholin-4-yl]methanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCOC[C@@H]3C)cc2OC)nc2[nH]ccc12
InChIInChI=1S/C21H25N5O4/c1-4-30-19-15-7-8-22-18(15)24-21(25-19)23-16-6-5-14(11-17(16)28-3)20(27)26-9-10-29-12-13(26)2/h5-8,11,13H,4,9-10,12H2,1-3H3,(H2,22,23,24,25)/t13-/m0/s1
InChIKeyLMFRLKQMMLEFRK-ZDUSSCGKSA-N
XLogP2.97
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.97
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-methoxyphenyl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The IUPAC name of [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(3S)-3-methylmorpholin-4-yl]methanone (CID 118286384) is [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(3S)-3-methylmorpholin-4-yl]methanone.
What is the SMILES notation for [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The canonical SMILES for [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(3S)-3-methylmorpholin-4-yl]methanone is CCOc1nc(Nc2ccc(C(=O)N3CCOC[C@@H]3C)cc2OC)nc2[nH]ccc12.
What is the InChIKey of [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The InChIKey is LMFRLKQMMLEFRK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-4-30-19-15-7-8-22-18(15)24-21(25-19)23-16-6-5-14(11-17(16)28-3)20(27)26-9-10-29-12-13(26)2/h5-8,11,13H,4,9-10,12H2,1-3H3,(H2,22,23,24,25)/t13-/m0/s1.
What are the key properties of [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(3S)-3-methylmorpholin-4-yl]methanone?
[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(3S)-3-methylmorpholin-4-yl]methanone has a molecular weight of 411.46 g/mol, XLogP of 2.97, 6 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-methoxyphenyl]-[(3S)-3-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 118286384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).