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

C20H23ClN6O2 — CID 118286278

IUPAC[3-chloro-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)cc2Cl)nc2[nH]ccc12
InChIInChI=1S/C20H23ClN6O2/c1-3-29-18-14-6-7-22-17(14)24-20(25-18)23-16-5-4-13(12-15(16)21)19(28)27-10-8-26(2)9-11-27/h4-7,12H,3,8-11H2,1-2H3,(H2,22,23,24,25)
InChIKeyPKPHXFLUJZRNMC-UHFFFAOYSA-N
MW414.90 g/mol
LogP3.14
Rot. Bonds5

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

[3-chloro-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 118286278) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is [3-chloro-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID118286278
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC Name[3-chloro-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)cc2Cl)nc2[nH]ccc12
InChIInChI=1S/C20H23ClN6O2/c1-3-29-18-14-6-7-22-17(14)24-20(25-18)23-16-5-4-13(12-15(16)21)19(28)27-10-8-26(2)9-11-27/h4-7,12H,3,8-11H2,1-2H3,(H2,22,23,24,25)
InChIKeyPKPHXFLUJZRNMC-UHFFFAOYSA-N
XLogP3.14
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-chloro-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 118286278) is [3-chloro-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-chloro-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-chloro-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)cc2Cl)nc2[nH]ccc12.
What is the InChIKey of [3-chloro-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is PKPHXFLUJZRNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c1-3-29-18-14-6-7-22-17(14)24-20(25-18)23-16-5-4-13(12-15(16)21)19(28)27-10-8-26(2)9-11-27/h4-7,12H,3,8-11H2,1-2H3,(H2,22,23,24,25).
What are the key properties of [3-chloro-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[3-chloro-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 414.90 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 118286278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).