2-[1-[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol

C22H26BrN7O — CID 21065592

IUPAC2-[1-[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
SMILESCn1cnc2cc(CNc3cc(N4CCCCC4CCO)nc4c(Br)cnn34)ccc21
InChIInChI=1S/C22H26BrN7O/c1-28-14-25-18-10-15(5-6-19(18)28)12-24-20-11-21(27-22-17(23)13-26-30(20)22)29-8-3-2-4-16(29)7-9-31/h5-6,10-11,13-14,16,24,31H,2-4,7-9,12H2,1H3
InChIKeyMXPNQQRFIFJFMK-UHFFFAOYSA-N
MW484.40 g/mol
LogP3.73
Rot. Bonds6

About 2-[1-[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol

2-[1-[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol (PubChem CID 21065592) has the molecular formula C22H26BrN7O and a molecular weight of 484.40 g/mol. Its IUPAC name is 2-[1-[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
PubChem CID21065592
Molecular FormulaC22H26BrN7O
Molecular Weight484.40 g/mol
Exact Mass483.14
IUPAC Name2-[1-[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
SMILESCn1cnc2cc(CNc3cc(N4CCCCC4CCO)nc4c(Br)cnn34)ccc21
InChIInChI=1S/C22H26BrN7O/c1-28-14-25-18-10-15(5-6-19(18)28)12-24-20-11-21(27-22-17(23)13-26-30(20)22)29-8-3-2-4-16(29)7-9-31/h5-6,10-11,13-14,16,24,31H,2-4,7-9,12H2,1H3
InChIKeyMXPNQQRFIFJFMK-UHFFFAOYSA-N
XLogP3.73
TPSA83.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The IUPAC name of 2-[1-[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol (CID 21065592) is 2-[1-[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol.
What is the SMILES notation for 2-[1-[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The canonical SMILES for 2-[1-[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol is Cn1cnc2cc(CNc3cc(N4CCCCC4CCO)nc4c(Br)cnn34)ccc21.
What is the InChIKey of 2-[1-[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The InChIKey is MXPNQQRFIFJFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN7O/c1-28-14-25-18-10-15(5-6-19(18)28)12-24-20-11-21(27-22-17(23)13-26-30(20)22)29-8-3-2-4-16(29)7-9-31/h5-6,10-11,13-14,16,24,31H,2-4,7-9,12H2,1H3.
What are the key properties of 2-[1-[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
2-[1-[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol has a molecular weight of 484.40 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol is sourced from PubChem (CID 21065592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).