[3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C25H27N5O3 — CID 69209769

IUPAC[3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(N2C(c3cccc(C(=O)N4CCN(C)CC4)c3)=Nc3occc3C2N)cc1
InChIInChI=1S/C25H27N5O3/c1-28-11-13-29(14-12-28)25(31)18-5-3-4-17(16-18)23-27-24-21(10-15-33-24)22(26)30(23)19-6-8-20(32-2)9-7-19/h3-10,15-16,22H,11-14,26H2,1-2H3
InChIKeyMTZINWZZEQGTDV-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.23
Rot. Bonds4

About [3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 69209769) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is [3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID69209769
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name[3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(N2C(c3cccc(C(=O)N4CCN(C)CC4)c3)=Nc3occc3C2N)cc1
InChIInChI=1S/C25H27N5O3/c1-28-11-13-29(14-12-28)25(31)18-5-3-4-17(16-18)23-27-24-21(10-15-33-24)22(26)30(23)19-6-8-20(32-2)9-7-19/h3-10,15-16,22H,11-14,26H2,1-2H3
InChIKeyMTZINWZZEQGTDV-UHFFFAOYSA-N
XLogP3.23
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 69209769) is [3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is COc1ccc(N2C(c3cccc(C(=O)N4CCN(C)CC4)c3)=Nc3occc3C2N)cc1.
What is the InChIKey of [3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is MTZINWZZEQGTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-28-11-13-29(14-12-28)25(31)18-5-3-4-17(16-18)23-27-24-21(10-15-33-24)22(26)30(23)19-6-8-20(32-2)9-7-19/h3-10,15-16,22H,11-14,26H2,1-2H3.
What are the key properties of [3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 445.52 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-amino-3-(4-methoxyphenyl)-4H-furo[2,3-d]pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 69209769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).