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

C26H29N5O2 — CID 147610896

IUPAC3-[6-[(3S)-4-(furan-2-ylmethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole
SMILESC[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1Cc1ccco1
InChIInChI=1S/C26H29N5O2/c1-18-15-31(10-9-30(18)16-21-4-3-11-32-21)24-13-23(28-17-29-24)25-22-12-20(33-26(2)7-8-26)6-5-19(22)14-27-25/h3-6,11-13,17-18H,7-10,14-16H2,1-2H3/t18-/m0/s1
InChIKeyGBZCGIDZQXMBIH-SFHVURJKSA-N
MW443.55 g/mol
LogP4.06
Rot. Bonds6

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

3-[6-[(3S)-4-(furan-2-ylmethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole (PubChem CID 147610896) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[6-[(3S)-4-(furan-2-ylmethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole.

Molecular Properties

Compound Name3-[6-[(3S)-4-(furan-2-ylmethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole
PubChem CID147610896
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name3-[6-[(3S)-4-(furan-2-ylmethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole
SMILESC[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1Cc1ccco1
InChIInChI=1S/C26H29N5O2/c1-18-15-31(10-9-30(18)16-21-4-3-11-32-21)24-13-23(28-17-29-24)25-22-12-20(33-26(2)7-8-26)6-5-19(22)14-27-25/h3-6,11-13,17-18H,7-10,14-16H2,1-2H3/t18-/m0/s1
InChIKeyGBZCGIDZQXMBIH-SFHVURJKSA-N
XLogP4.06
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S)-4-(furan-2-ylmethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole?
The IUPAC name of 3-[6-[(3S)-4-(furan-2-ylmethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole (CID 147610896) is 3-[6-[(3S)-4-(furan-2-ylmethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole.
What is the SMILES notation for 3-[6-[(3S)-4-(furan-2-ylmethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole?
The canonical SMILES for 3-[6-[(3S)-4-(furan-2-ylmethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole is C[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1Cc1ccco1.
What is the InChIKey of 3-[6-[(3S)-4-(furan-2-ylmethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole?
The InChIKey is GBZCGIDZQXMBIH-SFHVURJKSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-18-15-31(10-9-30(18)16-21-4-3-11-32-21)24-13-23(28-17-29-24)25-22-12-20(33-26(2)7-8-26)6-5-19(22)14-27-25/h3-6,11-13,17-18H,7-10,14-16H2,1-2H3/t18-/m0/s1.
What are the key properties of 3-[6-[(3S)-4-(furan-2-ylmethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole?
3-[6-[(3S)-4-(furan-2-ylmethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole has a molecular weight of 443.55 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3S)-4-(furan-2-ylmethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole is sourced from PubChem (CID 147610896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).