methyl (2R,4S)-2-methyl-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]carbamoyl]hexanoate

C18H21N5O3S — CID 89195297

IUPACmethyl (2R,4S)-2-methyl-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]carbamoyl]hexanoate
SMILESCC[C@@H](C[C@@H](C)C(=O)OC)C(=O)Nc1nc(-c2ncnc3[nH]ccc23)cs1
InChIInChI=1S/C18H21N5O3S/c1-4-11(7-10(2)17(25)26-3)16(24)23-18-22-13(8-27-18)14-12-5-6-19-15(12)21-9-20-14/h5-6,8-11H,4,7H2,1-3H3,(H,19,20,21)(H,22,23,24)/t10-,11+/m1/s1
InChIKeyLCMMKPWADLSAEF-MNOVXSKESA-N
MW387.47 g/mol
LogP3.25
Rot. Bonds7

About methyl (2R,4S)-2-methyl-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]carbamoyl]hexanoate

methyl (2R,4S)-2-methyl-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]carbamoyl]hexanoate (PubChem CID 89195297) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is methyl (2R,4S)-2-methyl-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]carbamoyl]hexanoate.

Molecular Properties

Compound Namemethyl (2R,4S)-2-methyl-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]carbamoyl]hexanoate
PubChem CID89195297
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Namemethyl (2R,4S)-2-methyl-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]carbamoyl]hexanoate
SMILESCC[C@@H](C[C@@H](C)C(=O)OC)C(=O)Nc1nc(-c2ncnc3[nH]ccc23)cs1
InChIInChI=1S/C18H21N5O3S/c1-4-11(7-10(2)17(25)26-3)16(24)23-18-22-13(8-27-18)14-12-5-6-19-15(12)21-9-20-14/h5-6,8-11H,4,7H2,1-3H3,(H,19,20,21)(H,22,23,24)/t10-,11+/m1/s1
InChIKeyLCMMKPWADLSAEF-MNOVXSKESA-N
XLogP3.25
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-2-methyl-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]carbamoyl]hexanoate?
The IUPAC name of methyl (2R,4S)-2-methyl-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]carbamoyl]hexanoate (CID 89195297) is methyl (2R,4S)-2-methyl-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]carbamoyl]hexanoate.
What is the SMILES notation for methyl (2R,4S)-2-methyl-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]carbamoyl]hexanoate?
The canonical SMILES for methyl (2R,4S)-2-methyl-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]carbamoyl]hexanoate is CC[C@@H](C[C@@H](C)C(=O)OC)C(=O)Nc1nc(-c2ncnc3[nH]ccc23)cs1.
What is the InChIKey of methyl (2R,4S)-2-methyl-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]carbamoyl]hexanoate?
The InChIKey is LCMMKPWADLSAEF-MNOVXSKESA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-4-11(7-10(2)17(25)26-3)16(24)23-18-22-13(8-27-18)14-12-5-6-19-15(12)21-9-20-14/h5-6,8-11H,4,7H2,1-3H3,(H,19,20,21)(H,22,23,24)/t10-,11+/m1/s1.
What are the key properties of methyl (2R,4S)-2-methyl-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]carbamoyl]hexanoate?
methyl (2R,4S)-2-methyl-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]carbamoyl]hexanoate has a molecular weight of 387.47 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-2-methyl-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]carbamoyl]hexanoate is sourced from PubChem (CID 89195297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).