3-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole

C25H27N5O2 — CID 148989723

IUPAC3-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole
SMILESCC1(Oc2ccc3c(c2)C(c2cc(N4CCN(Cc5ccco5)CC4)ncn2)=NC3)CC1
InChIInChI=1S/C25H27N5O2/c1-25(6-7-25)32-19-5-4-18-15-26-24(21(18)13-19)22-14-23(28-17-27-22)30-10-8-29(9-11-30)16-20-3-2-12-31-20/h2-5,12-14,17H,6-11,15-16H2,1H3
InChIKeyPXLPGPPBMYSDSQ-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.67
Rot. Bonds6

About 3-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole

3-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole (PubChem CID 148989723) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole.

Molecular Properties

Compound Name3-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole
PubChem CID148989723
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name3-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole
SMILESCC1(Oc2ccc3c(c2)C(c2cc(N4CCN(Cc5ccco5)CC4)ncn2)=NC3)CC1
InChIInChI=1S/C25H27N5O2/c1-25(6-7-25)32-19-5-4-18-15-26-24(21(18)13-19)22-14-23(28-17-27-22)30-10-8-29(9-11-30)16-20-3-2-12-31-20/h2-5,12-14,17H,6-11,15-16H2,1H3
InChIKeyPXLPGPPBMYSDSQ-UHFFFAOYSA-N
XLogP3.67
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole?
The IUPAC name of 3-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole (CID 148989723) is 3-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole.
What is the SMILES notation for 3-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole?
The canonical SMILES for 3-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole is CC1(Oc2ccc3c(c2)C(c2cc(N4CCN(Cc5ccco5)CC4)ncn2)=NC3)CC1.
What is the InChIKey of 3-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole?
The InChIKey is PXLPGPPBMYSDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-25(6-7-25)32-19-5-4-18-15-26-24(21(18)13-19)22-14-23(28-17-27-22)30-10-8-29(9-11-30)16-20-3-2-12-31-20/h2-5,12-14,17H,6-11,15-16H2,1H3.
What are the key properties of 3-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole?
3-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole has a molecular weight of 429.52 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole is sourced from PubChem (CID 148989723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).