2-[[5-cyano-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-2-yl]-methylamino]butanamide

C14H17N7OS — CID 123215768

IUPAC2-[[5-cyano-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-2-yl]-methylamino]butanamide
SMILESCCC(C(N)=O)N(C)c1ncc(C#N)c(Nc2cc(C)ns2)n1
InChIInChI=1S/C14H17N7OS/c1-4-10(12(16)22)21(3)14-17-7-9(6-15)13(19-14)18-11-5-8(2)20-23-11/h5,7,10H,4H2,1-3H3,(H2,16,22)(H,17,18,19)
InChIKeyPALPQDACNDTSGT-UHFFFAOYSA-N
MW331.41 g/mol
LogP1.56
Rot. Bonds6

About 2-[[5-cyano-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-2-yl]-methylamino]butanamide

2-[[5-cyano-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-2-yl]-methylamino]butanamide (PubChem CID 123215768) has the molecular formula C14H17N7OS and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-[[5-cyano-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-2-yl]-methylamino]butanamide.

Molecular Properties

Compound Name2-[[5-cyano-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-2-yl]-methylamino]butanamide
PubChem CID123215768
Molecular FormulaC14H17N7OS
Molecular Weight331.41 g/mol
Exact Mass331.12
IUPAC Name2-[[5-cyano-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-2-yl]-methylamino]butanamide
SMILESCCC(C(N)=O)N(C)c1ncc(C#N)c(Nc2cc(C)ns2)n1
InChIInChI=1S/C14H17N7OS/c1-4-10(12(16)22)21(3)14-17-7-9(6-15)13(19-14)18-11-5-8(2)20-23-11/h5,7,10H,4H2,1-3H3,(H2,16,22)(H,17,18,19)
InChIKeyPALPQDACNDTSGT-UHFFFAOYSA-N
XLogP1.56
TPSA120.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-2-yl]-methylamino]butanamide?
The IUPAC name of 2-[[5-cyano-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-2-yl]-methylamino]butanamide (CID 123215768) is 2-[[5-cyano-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-2-yl]-methylamino]butanamide.
What is the SMILES notation for 2-[[5-cyano-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-2-yl]-methylamino]butanamide?
The canonical SMILES for 2-[[5-cyano-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-2-yl]-methylamino]butanamide is CCC(C(N)=O)N(C)c1ncc(C#N)c(Nc2cc(C)ns2)n1.
What is the InChIKey of 2-[[5-cyano-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-2-yl]-methylamino]butanamide?
The InChIKey is PALPQDACNDTSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7OS/c1-4-10(12(16)22)21(3)14-17-7-9(6-15)13(19-14)18-11-5-8(2)20-23-11/h5,7,10H,4H2,1-3H3,(H2,16,22)(H,17,18,19).
What are the key properties of 2-[[5-cyano-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-2-yl]-methylamino]butanamide?
2-[[5-cyano-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-2-yl]-methylamino]butanamide has a molecular weight of 331.41 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-4-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-2-yl]-methylamino]butanamide is sourced from PubChem (CID 123215768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).