[3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C22H28N6O3 — CID 118286459

IUPAC[3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCOc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1nc(OCC)c2cc[nH]c2n1
InChIInChI=1S/C22H28N6O3/c1-4-30-18-14-15(21(29)28-12-10-27(3)11-13-28)6-7-17(18)24-22-25-19-16(8-9-23-19)20(26-22)31-5-2/h6-9,14H,4-5,10-13H2,1-3H3,(H2,23,24,25,26)
InChIKeyRXEIMTCOCBLPMN-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.89
Rot. Bonds7

About [3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 118286459) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is [3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID118286459
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name[3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCOc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1nc(OCC)c2cc[nH]c2n1
InChIInChI=1S/C22H28N6O3/c1-4-30-18-14-15(21(29)28-12-10-27(3)11-13-28)6-7-17(18)24-22-25-19-16(8-9-23-19)20(26-22)31-5-2/h6-9,14H,4-5,10-13H2,1-3H3,(H2,23,24,25,26)
InChIKeyRXEIMTCOCBLPMN-UHFFFAOYSA-N
XLogP2.89
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 118286459) is [3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone is CCOc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1nc(OCC)c2cc[nH]c2n1.
What is the InChIKey of [3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is RXEIMTCOCBLPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-4-30-18-14-15(21(29)28-12-10-27(3)11-13-28)6-7-17(18)24-22-25-19-16(8-9-23-19)20(26-22)31-5-2/h6-9,14H,4-5,10-13H2,1-3H3,(H2,23,24,25,26).
What are the key properties of [3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 424.51 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 118286459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).