methyl 2-[(1S,3S)-2,2-dimethyl-3-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)carbamoylamino]cyclobutyl]acetate

C17H23N5O3 — CID 167924397

IUPACmethyl 2-[(1S,3S)-2,2-dimethyl-3-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)carbamoylamino]cyclobutyl]acetate
SMILESCOC(=O)C[C@@H]1C[C@H](NC(=O)Nc2ccnc3cc(C)nn23)C1(C)C
InChIInChI=1S/C17H23N5O3/c1-10-7-14-18-6-5-13(22(14)21-10)20-16(24)19-12-8-11(17(12,2)3)9-15(23)25-4/h5-7,11-12H,8-9H2,1-4H3,(H2,19,20,24)/t11-,12-/m0/s1
InChIKeyXFDLYPKRDPKDKR-RYUDHWBXSA-N
MW345.40 g/mol
LogP2.14
Rot. Bonds4

About methyl 2-[(1S,3S)-2,2-dimethyl-3-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)carbamoylamino]cyclobutyl]acetate

methyl 2-[(1S,3S)-2,2-dimethyl-3-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)carbamoylamino]cyclobutyl]acetate (PubChem CID 167924397) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 2-[(1S,3S)-2,2-dimethyl-3-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)carbamoylamino]cyclobutyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3S)-2,2-dimethyl-3-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)carbamoylamino]cyclobutyl]acetate
PubChem CID167924397
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Namemethyl 2-[(1S,3S)-2,2-dimethyl-3-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)carbamoylamino]cyclobutyl]acetate
SMILESCOC(=O)C[C@@H]1C[C@H](NC(=O)Nc2ccnc3cc(C)nn23)C1(C)C
InChIInChI=1S/C17H23N5O3/c1-10-7-14-18-6-5-13(22(14)21-10)20-16(24)19-12-8-11(17(12,2)3)9-15(23)25-4/h5-7,11-12H,8-9H2,1-4H3,(H2,19,20,24)/t11-,12-/m0/s1
InChIKeyXFDLYPKRDPKDKR-RYUDHWBXSA-N
XLogP2.14
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3S)-2,2-dimethyl-3-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)carbamoylamino]cyclobutyl]acetate?
The IUPAC name of methyl 2-[(1S,3S)-2,2-dimethyl-3-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)carbamoylamino]cyclobutyl]acetate (CID 167924397) is methyl 2-[(1S,3S)-2,2-dimethyl-3-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)carbamoylamino]cyclobutyl]acetate.
What is the SMILES notation for methyl 2-[(1S,3S)-2,2-dimethyl-3-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)carbamoylamino]cyclobutyl]acetate?
The canonical SMILES for methyl 2-[(1S,3S)-2,2-dimethyl-3-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)carbamoylamino]cyclobutyl]acetate is COC(=O)C[C@@H]1C[C@H](NC(=O)Nc2ccnc3cc(C)nn23)C1(C)C.
What is the InChIKey of methyl 2-[(1S,3S)-2,2-dimethyl-3-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)carbamoylamino]cyclobutyl]acetate?
The InChIKey is XFDLYPKRDPKDKR-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-10-7-14-18-6-5-13(22(14)21-10)20-16(24)19-12-8-11(17(12,2)3)9-15(23)25-4/h5-7,11-12H,8-9H2,1-4H3,(H2,19,20,24)/t11-,12-/m0/s1.
What are the key properties of methyl 2-[(1S,3S)-2,2-dimethyl-3-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)carbamoylamino]cyclobutyl]acetate?
methyl 2-[(1S,3S)-2,2-dimethyl-3-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)carbamoylamino]cyclobutyl]acetate has a molecular weight of 345.40 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3S)-2,2-dimethyl-3-[(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)carbamoylamino]cyclobutyl]acetate is sourced from PubChem (CID 167924397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).