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

C21H26N6O3 — CID 118286467

IUPAC[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2OC)nc2[nH]ccc12
InChIInChI=1S/C21H26N6O3/c1-4-30-19-15-7-8-22-18(15)24-21(25-19)23-16-6-5-14(13-17(16)29-3)20(28)27-11-9-26(2)10-12-27/h5-8,13H,4,9-12H2,1-3H3,(H2,22,23,24,25)
InChIKeyOSKFNUPAFGHESE-UHFFFAOYSA-N
MW410.48 g/mol
LogP2.50
Rot. Bonds6

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

[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 118286467) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID118286467
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2OC)nc2[nH]ccc12
InChIInChI=1S/C21H26N6O3/c1-4-30-19-15-7-8-22-18(15)24-21(25-19)23-16-6-5-14(13-17(16)29-3)20(28)27-11-9-26(2)10-12-27/h5-8,13H,4,9-12H2,1-3H3,(H2,22,23,24,25)
InChIKeyOSKFNUPAFGHESE-UHFFFAOYSA-N
XLogP2.50
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.50
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]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone (CID 118286467) is [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone is CCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2OC)nc2[nH]ccc12.
What is the InChIKey of [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is OSKFNUPAFGHESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-4-30-19-15-7-8-22-18(15)24-21(25-19)23-16-6-5-14(13-17(16)29-3)20(28)27-11-9-26(2)10-12-27/h5-8,13H,4,9-12H2,1-3H3,(H2,22,23,24,25).
What are the key properties of [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 410.48 g/mol, XLogP of 2.50, 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]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 118286467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).