(2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]amino]pentanamide

C18H25N7O2 — CID 10044732

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]amino]pentanamide
SMILESCc1cc(CN(C)c2nccc(N[C@@H](CC(C)C)C(=O)NCC#N)n2)on1
InChIInChI=1S/C18H25N7O2/c1-12(2)9-15(17(26)20-8-6-19)22-16-5-7-21-18(23-16)25(4)11-14-10-13(3)24-27-14/h5,7,10,12,15H,8-9,11H2,1-4H3,(H,20,26)(H,21,22,23)/t15-/m0/s1
InChIKeyOJNKQIMOFRRODP-HNNXBMFYSA-N
MW371.45 g/mol
LogP1.88
Rot. Bonds9

About (2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]amino]pentanamide

(2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]amino]pentanamide (PubChem CID 10044732) has the molecular formula C18H25N7O2 and a molecular weight of 371.45 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]amino]pentanamide
PubChem CID10044732
Molecular FormulaC18H25N7O2
Molecular Weight371.45 g/mol
Exact Mass371.21
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]amino]pentanamide
SMILESCc1cc(CN(C)c2nccc(N[C@@H](CC(C)C)C(=O)NCC#N)n2)on1
InChIInChI=1S/C18H25N7O2/c1-12(2)9-15(17(26)20-8-6-19)22-16-5-7-21-18(23-16)25(4)11-14-10-13(3)24-27-14/h5,7,10,12,15H,8-9,11H2,1-4H3,(H,20,26)(H,21,22,23)/t15-/m0/s1
InChIKeyOJNKQIMOFRRODP-HNNXBMFYSA-N
XLogP1.88
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]amino]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]amino]pentanamide (CID 10044732) is (2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]amino]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]amino]pentanamide is Cc1cc(CN(C)c2nccc(N[C@@H](CC(C)C)C(=O)NCC#N)n2)on1.
What is the InChIKey of (2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]amino]pentanamide?
The InChIKey is OJNKQIMOFRRODP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N7O2/c1-12(2)9-15(17(26)20-8-6-19)22-16-5-7-21-18(23-16)25(4)11-14-10-13(3)24-27-14/h5,7,10,12,15H,8-9,11H2,1-4H3,(H,20,26)(H,21,22,23)/t15-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]amino]pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]amino]pentanamide has a molecular weight of 371.45 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-4-methyl-2-[[2-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]amino]pentanamide is sourced from PubChem (CID 10044732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).