methyl (2R,3S)-3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]pentanoate

C20H24N6O3S — CID 59101456

IUPACmethyl (2R,3S)-3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]pentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1)C(=O)OC
InChIInChI=1S/C20H24N6O3S/c1-4-12(2)16(19(27)29-3)25-20(28)24-14-7-5-6-13(8-14)10-30-18-15-9-23-26-17(15)21-11-22-18/h5-9,11-12,16H,4,10H2,1-3H3,(H2,24,25,28)(H,21,22,23,26)/t12-,16+/m0/s1
InChIKeyBCMGOLRLGPEGPJ-BLLLJJGKSA-N
MW428.52 g/mol
LogP3.35
Rot. Bonds8

About methyl (2R,3S)-3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]pentanoate

methyl (2R,3S)-3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]pentanoate (PubChem CID 59101456) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is methyl (2R,3S)-3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]pentanoate
PubChem CID59101456
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC Namemethyl (2R,3S)-3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]pentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1)C(=O)OC
InChIInChI=1S/C20H24N6O3S/c1-4-12(2)16(19(27)29-3)25-20(28)24-14-7-5-6-13(8-14)10-30-18-15-9-23-26-17(15)21-11-22-18/h5-9,11-12,16H,4,10H2,1-3H3,(H2,24,25,28)(H,21,22,23,26)/t12-,16+/m0/s1
InChIKeyBCMGOLRLGPEGPJ-BLLLJJGKSA-N
XLogP3.35
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]pentanoate?
The IUPAC name of methyl (2R,3S)-3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]pentanoate (CID 59101456) is methyl (2R,3S)-3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]pentanoate.
What is the SMILES notation for methyl (2R,3S)-3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]pentanoate?
The canonical SMILES for methyl (2R,3S)-3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]pentanoate is CC[C@H](C)[C@@H](NC(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]pentanoate?
The InChIKey is BCMGOLRLGPEGPJ-BLLLJJGKSA-N. The full InChI is InChI=1S/C20H24N6O3S/c1-4-12(2)16(19(27)29-3)25-20(28)24-14-7-5-6-13(8-14)10-30-18-15-9-23-26-17(15)21-11-22-18/h5-9,11-12,16H,4,10H2,1-3H3,(H2,24,25,28)(H,21,22,23,26)/t12-,16+/m0/s1.
What are the key properties of methyl (2R,3S)-3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]pentanoate?
methyl (2R,3S)-3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]pentanoate has a molecular weight of 428.52 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]pentanoate is sourced from PubChem (CID 59101456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).