4-[5-(5-fluoro-1H-indol-4-yl)-2-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine

C29H37FN8O — CID 140863810

IUPAC4-[5-(5-fluoro-1H-indol-4-yl)-2-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
SMILESCN1CCN(C2CCN(Cc3cc4nc(-c5c(F)ccc6[nH]ccc56)cc(N5CCOCC5)n4n3)CC2)CC1
InChIInChI=1S/C29H37FN8O/c1-34-10-12-36(13-11-34)22-5-8-35(9-6-22)20-21-18-27-32-26(29-23-4-7-31-25(23)3-2-24(29)30)19-28(38(27)33-21)37-14-16-39-17-15-37/h2-4,7,18-19,22,31H,5-6,8-17,20H2,1H3
InChIKeyTWIFLXPJHDRMAK-UHFFFAOYSA-N
MW532.67 g/mol
LogP3.07
Rot. Bonds5

About 4-[5-(5-fluoro-1H-indol-4-yl)-2-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine

4-[5-(5-fluoro-1H-indol-4-yl)-2-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine (PubChem CID 140863810) has the molecular formula C29H37FN8O and a molecular weight of 532.67 g/mol. Its IUPAC name is 4-[5-(5-fluoro-1H-indol-4-yl)-2-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine.

Molecular Properties

Compound Name4-[5-(5-fluoro-1H-indol-4-yl)-2-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
PubChem CID140863810
Molecular FormulaC29H37FN8O
Molecular Weight532.67 g/mol
Exact Mass532.31
IUPAC Name4-[5-(5-fluoro-1H-indol-4-yl)-2-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
SMILESCN1CCN(C2CCN(Cc3cc4nc(-c5c(F)ccc6[nH]ccc56)cc(N5CCOCC5)n4n3)CC2)CC1
InChIInChI=1S/C29H37FN8O/c1-34-10-12-36(13-11-34)22-5-8-35(9-6-22)20-21-18-27-32-26(29-23-4-7-31-25(23)3-2-24(29)30)19-28(38(27)33-21)37-14-16-39-17-15-37/h2-4,7,18-19,22,31H,5-6,8-17,20H2,1H3
InChIKeyTWIFLXPJHDRMAK-UHFFFAOYSA-N
XLogP3.07
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-fluoro-1H-indol-4-yl)-2-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
The IUPAC name of 4-[5-(5-fluoro-1H-indol-4-yl)-2-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine (CID 140863810) is 4-[5-(5-fluoro-1H-indol-4-yl)-2-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine.
What is the SMILES notation for 4-[5-(5-fluoro-1H-indol-4-yl)-2-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
The canonical SMILES for 4-[5-(5-fluoro-1H-indol-4-yl)-2-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine is CN1CCN(C2CCN(Cc3cc4nc(-c5c(F)ccc6[nH]ccc56)cc(N5CCOCC5)n4n3)CC2)CC1.
What is the InChIKey of 4-[5-(5-fluoro-1H-indol-4-yl)-2-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
The InChIKey is TWIFLXPJHDRMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN8O/c1-34-10-12-36(13-11-34)22-5-8-35(9-6-22)20-21-18-27-32-26(29-23-4-7-31-25(23)3-2-24(29)30)19-28(38(27)33-21)37-14-16-39-17-15-37/h2-4,7,18-19,22,31H,5-6,8-17,20H2,1H3.
What are the key properties of 4-[5-(5-fluoro-1H-indol-4-yl)-2-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
4-[5-(5-fluoro-1H-indol-4-yl)-2-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine has a molecular weight of 532.67 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-fluoro-1H-indol-4-yl)-2-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine is sourced from PubChem (CID 140863810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).