N-tert-butyl-2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-1,3-benzoxazole-6-carboxamide

C24H27N9O3 — CID 171524678

IUPACN-tert-butyl-2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-1,3-benzoxazole-6-carboxamide
SMILESCn1cc(Nc2ncc(C3CN(c4nc5ccc(C(=O)NC(C)(C)C)cc5o4)C3)nc2C(N)=O)cn1
InChIInChI=1S/C24H27N9O3/c1-24(2,3)31-22(35)13-5-6-16-18(7-13)36-23(30-16)33-10-14(11-33)17-9-26-21(19(29-17)20(25)34)28-15-8-27-32(4)12-15/h5-9,12,14H,10-11H2,1-4H3,(H2,25,34)(H,26,28)(H,31,35)
InChIKeyHRDOWOLICGGEHM-UHFFFAOYSA-N
MW489.54 g/mol
LogP2.33
Rot. Bonds6

About N-tert-butyl-2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-1,3-benzoxazole-6-carboxamide

N-tert-butyl-2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-1,3-benzoxazole-6-carboxamide (PubChem CID 171524678) has the molecular formula C24H27N9O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is N-tert-butyl-2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-1,3-benzoxazole-6-carboxamide
PubChem CID171524678
Molecular FormulaC24H27N9O3
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC NameN-tert-butyl-2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-1,3-benzoxazole-6-carboxamide
SMILESCn1cc(Nc2ncc(C3CN(c4nc5ccc(C(=O)NC(C)(C)C)cc5o4)C3)nc2C(N)=O)cn1
InChIInChI=1S/C24H27N9O3/c1-24(2,3)31-22(35)13-5-6-16-18(7-13)36-23(30-16)33-10-14(11-33)17-9-26-21(19(29-17)20(25)34)28-15-8-27-32(4)12-15/h5-9,12,14H,10-11H2,1-4H3,(H2,25,34)(H,26,28)(H,31,35)
InChIKeyHRDOWOLICGGEHM-UHFFFAOYSA-N
XLogP2.33
TPSA157.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-tert-butyl-2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-1,3-benzoxazole-6-carboxamide (CID 171524678) is N-tert-butyl-2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-tert-butyl-2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-1,3-benzoxazole-6-carboxamide is Cn1cc(Nc2ncc(C3CN(c4nc5ccc(C(=O)NC(C)(C)C)cc5o4)C3)nc2C(N)=O)cn1.
What is the InChIKey of N-tert-butyl-2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is HRDOWOLICGGEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O3/c1-24(2,3)31-22(35)13-5-6-16-18(7-13)36-23(30-16)33-10-14(11-33)17-9-26-21(19(29-17)20(25)34)28-15-8-27-32(4)12-15/h5-9,12,14H,10-11H2,1-4H3,(H2,25,34)(H,26,28)(H,31,35).
What are the key properties of N-tert-butyl-2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-1,3-benzoxazole-6-carboxamide?
N-tert-butyl-2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 489.54 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 171524678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).