3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole

C24H31N5O2 — CID 146703858

IUPAC3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole
SMILESCOCCN1CCN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)C[C@H]1C
InChIInChI=1S/C24H31N5O2/c1-17-15-29(9-8-28(17)10-11-30-3)22-13-21(26-16-27-22)23-20-12-19(31-24(2)6-7-24)5-4-18(20)14-25-23/h4-5,12-13,16-17H,6-11,14-15H2,1-3H3/t17-/m1/s1
InChIKeyQWZSCTYVQZNZPN-QGZVFWFLSA-N
MW421.55 g/mol
LogP2.92
Rot. Bonds7

About 3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole

3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole (PubChem CID 146703858) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole.

Molecular Properties

Compound Name3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole
PubChem CID146703858
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole
SMILESCOCCN1CCN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)C[C@H]1C
InChIInChI=1S/C24H31N5O2/c1-17-15-29(9-8-28(17)10-11-30-3)22-13-21(26-16-27-22)23-20-12-19(31-24(2)6-7-24)5-4-18(20)14-25-23/h4-5,12-13,16-17H,6-11,14-15H2,1-3H3/t17-/m1/s1
InChIKeyQWZSCTYVQZNZPN-QGZVFWFLSA-N
XLogP2.92
TPSA63.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole?
The IUPAC name of 3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole (CID 146703858) is 3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole.
What is the SMILES notation for 3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole?
The canonical SMILES for 3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole is COCCN1CCN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)C[C@H]1C.
What is the InChIKey of 3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole?
The InChIKey is QWZSCTYVQZNZPN-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-17-15-29(9-8-28(17)10-11-30-3)22-13-21(26-16-27-22)23-20-12-19(31-24(2)6-7-24)5-4-18(20)14-25-23/h4-5,12-13,16-17H,6-11,14-15H2,1-3H3/t17-/m1/s1.
What are the key properties of 3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole?
3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole has a molecular weight of 421.55 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole is sourced from PubChem (CID 146703858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).