2-tert-butyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-[1,3]oxazolo[5,4-c]pyridine

C27H29N7O — CID 134327564

IUPAC2-tert-butyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-[1,3]oxazolo[5,4-c]pyridine
SMILESCN1CCN(c2ccc(-c3n[nH]c4ccc(-c5cncc6oc(C(C)(C)C)nc56)nc34)cc2)CC1
InChIInChI=1S/C27H29N7O/c1-27(2,3)26-30-24-19(15-28-16-22(24)35-26)20-9-10-21-25(29-20)23(32-31-21)17-5-7-18(8-6-17)34-13-11-33(4)12-14-34/h5-10,15-16H,11-14H2,1-4H3,(H,31,32)
InChIKeyPYTJAZMRNXGSAI-UHFFFAOYSA-N
MW467.58 g/mol
LogP4.88
Rot. Bonds3

About 2-tert-butyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-[1,3]oxazolo[5,4-c]pyridine

2-tert-butyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-[1,3]oxazolo[5,4-c]pyridine (PubChem CID 134327564) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is 2-tert-butyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-[1,3]oxazolo[5,4-c]pyridine.

Molecular Properties

Compound Name2-tert-butyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-[1,3]oxazolo[5,4-c]pyridine
PubChem CID134327564
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Name2-tert-butyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-[1,3]oxazolo[5,4-c]pyridine
SMILESCN1CCN(c2ccc(-c3n[nH]c4ccc(-c5cncc6oc(C(C)(C)C)nc56)nc34)cc2)CC1
InChIInChI=1S/C27H29N7O/c1-27(2,3)26-30-24-19(15-28-16-22(24)35-26)20-9-10-21-25(29-20)23(32-31-21)17-5-7-18(8-6-17)34-13-11-33(4)12-14-34/h5-10,15-16H,11-14H2,1-4H3,(H,31,32)
InChIKeyPYTJAZMRNXGSAI-UHFFFAOYSA-N
XLogP4.88
TPSA86.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-[1,3]oxazolo[5,4-c]pyridine?
The IUPAC name of 2-tert-butyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-[1,3]oxazolo[5,4-c]pyridine (CID 134327564) is 2-tert-butyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-[1,3]oxazolo[5,4-c]pyridine.
What is the SMILES notation for 2-tert-butyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-[1,3]oxazolo[5,4-c]pyridine?
The canonical SMILES for 2-tert-butyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-[1,3]oxazolo[5,4-c]pyridine is CN1CCN(c2ccc(-c3n[nH]c4ccc(-c5cncc6oc(C(C)(C)C)nc56)nc34)cc2)CC1.
What is the InChIKey of 2-tert-butyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-[1,3]oxazolo[5,4-c]pyridine?
The InChIKey is PYTJAZMRNXGSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c1-27(2,3)26-30-24-19(15-28-16-22(24)35-26)20-9-10-21-25(29-20)23(32-31-21)17-5-7-18(8-6-17)34-13-11-33(4)12-14-34/h5-10,15-16H,11-14H2,1-4H3,(H,31,32).
What are the key properties of 2-tert-butyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-[1,3]oxazolo[5,4-c]pyridine?
2-tert-butyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-[1,3]oxazolo[5,4-c]pyridine has a molecular weight of 467.58 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-[1,3]oxazolo[5,4-c]pyridine is sourced from PubChem (CID 134327564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).