N-[7-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(2-methylpropanoylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpropanamide

C20H29N5O6 — CID 68560209

IUPACN-[7-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(2-methylpropanoylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@]2(C)O)c2ncnc(NC(=O)C(C)C)c12
InChIInChI=1S/C20H29N5O6/c1-9(2)17(28)23-11-6-25(19-20(5,30)14(27)12(7-26)31-19)16-13(11)15(21-8-22-16)24-18(29)10(3)4/h6,8-10,12,14,19,26-27,30H,7H2,1-5H3,(H,23,28)(H,21,22,24,29)/t12-,14-,19-,20+/m1/s1
InChIKeyQPISKVKUTMVGER-NRSSNHDFSA-N
MW435.48 g/mol
LogP0.62
Rot. Bonds6

About N-[7-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(2-methylpropanoylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpropanamide

N-[7-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(2-methylpropanoylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpropanamide (PubChem CID 68560209) has the molecular formula C20H29N5O6 and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[7-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(2-methylpropanoylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[7-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(2-methylpropanoylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpropanamide
PubChem CID68560209
Molecular FormulaC20H29N5O6
Molecular Weight435.48 g/mol
Exact Mass435.21
IUPAC NameN-[7-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(2-methylpropanoylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@]2(C)O)c2ncnc(NC(=O)C(C)C)c12
InChIInChI=1S/C20H29N5O6/c1-9(2)17(28)23-11-6-25(19-20(5,30)14(27)12(7-26)31-19)16-13(11)15(21-8-22-16)24-18(29)10(3)4/h6,8-10,12,14,19,26-27,30H,7H2,1-5H3,(H,23,28)(H,21,22,24,29)/t12-,14-,19-,20+/m1/s1
InChIKeyQPISKVKUTMVGER-NRSSNHDFSA-N
XLogP0.62
TPSA158.83 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[7-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(2-methylpropanoylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(2-methylpropanoylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpropanamide?
The IUPAC name of N-[7-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(2-methylpropanoylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpropanamide (CID 68560209) is N-[7-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(2-methylpropanoylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpropanamide.
What is the SMILES notation for N-[7-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(2-methylpropanoylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpropanamide?
The canonical SMILES for N-[7-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(2-methylpropanoylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpropanamide is CC(C)C(=O)Nc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@]2(C)O)c2ncnc(NC(=O)C(C)C)c12.
What is the InChIKey of N-[7-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(2-methylpropanoylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpropanamide?
The InChIKey is QPISKVKUTMVGER-NRSSNHDFSA-N. The full InChI is InChI=1S/C20H29N5O6/c1-9(2)17(28)23-11-6-25(19-20(5,30)14(27)12(7-26)31-19)16-13(11)15(21-8-22-16)24-18(29)10(3)4/h6,8-10,12,14,19,26-27,30H,7H2,1-5H3,(H,23,28)(H,21,22,24,29)/t12-,14-,19-,20+/m1/s1.
What are the key properties of N-[7-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(2-methylpropanoylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpropanamide?
N-[7-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(2-methylpropanoylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpropanamide has a molecular weight of 435.48 g/mol, XLogP of 0.62, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(2-methylpropanoylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpropanamide is sourced from PubChem (CID 68560209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).