3-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-N-phenylpropanamide

C17H22N6O — CID 91791293

IUPAC3-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-N-phenylpropanamide
SMILESNc1nc(NCCC(=O)Nc2ccccc2)cc(C2CC(N)C2)n1
InChIInChI=1S/C17H22N6O/c18-12-8-11(9-12)14-10-15(23-17(19)22-14)20-7-6-16(24)21-13-4-2-1-3-5-13/h1-5,10-12H,6-9,18H2,(H,21,24)(H3,19,20,22,23)
InChIKeyLDBXTHRPHDRAMH-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.70
Rot. Bonds6

About 3-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-N-phenylpropanamide

3-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-N-phenylpropanamide (PubChem CID 91791293) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-N-phenylpropanamide
PubChem CID91791293
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name3-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-N-phenylpropanamide
SMILESNc1nc(NCCC(=O)Nc2ccccc2)cc(C2CC(N)C2)n1
InChIInChI=1S/C17H22N6O/c18-12-8-11(9-12)14-10-15(23-17(19)22-14)20-7-6-16(24)21-13-4-2-1-3-5-13/h1-5,10-12H,6-9,18H2,(H,21,24)(H3,19,20,22,23)
InChIKeyLDBXTHRPHDRAMH-UHFFFAOYSA-N
XLogP1.70
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-N-phenylpropanamide?
The IUPAC name of 3-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-N-phenylpropanamide (CID 91791293) is 3-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-N-phenylpropanamide.
What is the SMILES notation for 3-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-N-phenylpropanamide?
The canonical SMILES for 3-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-N-phenylpropanamide is Nc1nc(NCCC(=O)Nc2ccccc2)cc(C2CC(N)C2)n1.
What is the InChIKey of 3-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-N-phenylpropanamide?
The InChIKey is LDBXTHRPHDRAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c18-12-8-11(9-12)14-10-15(23-17(19)22-14)20-7-6-16(24)21-13-4-2-1-3-5-13/h1-5,10-12H,6-9,18H2,(H,21,24)(H3,19,20,22,23).
What are the key properties of 3-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-N-phenylpropanamide?
3-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-N-phenylpropanamide has a molecular weight of 326.40 g/mol, XLogP of 1.70, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-N-phenylpropanamide is sourced from PubChem (CID 91791293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).