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

C20H24N6O2 — CID 118286450

IUPAC[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nc2[nH]ccc12
InChIInChI=1S/C20H24N6O2/c1-3-28-18-16-8-9-21-17(16)23-20(24-18)22-15-6-4-14(5-7-15)19(27)26-12-10-25(2)11-13-26/h4-9H,3,10-13H2,1-2H3,(H2,21,22,23,24)
InChIKeyLDUCAMLWRFAGCU-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.49
Rot. Bonds5

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

[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 118286450) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID118286450
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nc2[nH]ccc12
InChIInChI=1S/C20H24N6O2/c1-3-28-18-16-8-9-21-17(16)23-20(24-18)22-15-6-4-14(5-7-15)19(27)26-12-10-25(2)11-13-26/h4-9H,3,10-13H2,1-2H3,(H2,21,22,23,24)
InChIKeyLDUCAMLWRFAGCU-UHFFFAOYSA-N
XLogP2.49
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 118286450) is [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone is CCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nc2[nH]ccc12.
What is the InChIKey of [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is LDUCAMLWRFAGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-3-28-18-16-8-9-21-17(16)23-20(24-18)22-15-6-4-14(5-7-15)19(27)26-12-10-25(2)11-13-26/h4-9H,3,10-13H2,1-2H3,(H2,21,22,23,24).
What are the key properties of [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 380.45 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 118286450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).