(2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]methanone

C17H29N5O2 — CID 169412652

IUPAC(2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]methanone
SMILESCC(C)c1cc(C(=O)N2C[C@@H](CO)CC[C@@H](N(C)C)C2)nc(N)n1
InChIInChI=1S/C17H29N5O2/c1-11(2)14-7-15(20-17(18)19-14)16(24)22-8-12(10-23)5-6-13(9-22)21(3)4/h7,11-13,23H,5-6,8-10H2,1-4H3,(H2,18,19,20)/t12-,13+/m0/s1
InChIKeyJOSVEPNNVSYZIJ-QWHCGFSZSA-N
MW335.45 g/mol
LogP0.96
Rot. Bonds4

About (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]methanone

(2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 169412652) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID169412652
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name(2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]methanone
SMILESCC(C)c1cc(C(=O)N2C[C@@H](CO)CC[C@@H](N(C)C)C2)nc(N)n1
InChIInChI=1S/C17H29N5O2/c1-11(2)14-7-15(20-17(18)19-14)16(24)22-8-12(10-23)5-6-13(9-22)21(3)4/h7,11-13,23H,5-6,8-10H2,1-4H3,(H2,18,19,20)/t12-,13+/m0/s1
InChIKeyJOSVEPNNVSYZIJ-QWHCGFSZSA-N
XLogP0.96
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]methanone with MolForge

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Related Compounds

[(3S)-1-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 125168841
[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-quinolin-6-ylmethanone
CID 169410901
(2-amino-6-propan-2-ylpyrimidin-4-yl)-[4-(oxan-4-yl)piperazin-1-yl]methanone
CID 91798019
(2-amino-6-propan-2-ylpyrimidin-4-yl)-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methanone
CID 86285901
4-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-1,4-oxazepane-6-carboxylic acid
CID 138383212
N-[4-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepane-1-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 169412895
[1-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)piperidin-3-yl]-naphthalen-2-ylmethanone
CID 45245706
[3-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 110900803
(2-amino-6-propan-2-ylpyrimidin-4-yl)-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 70723605
(2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone
CID 163316633
(2-amino-1,3-thiazol-4-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63167267
[2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-(3-methoxypiperidin-1-yl)methanone
CID 77097381

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]methanone (CID 169412652) is (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]methanone is CC(C)c1cc(C(=O)N2C[C@@H](CO)CC[C@@H](N(C)C)C2)nc(N)n1.
What is the InChIKey of (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is JOSVEPNNVSYZIJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-11(2)14-7-15(20-17(18)19-14)16(24)22-8-12(10-23)5-6-13(9-22)21(3)4/h7,11-13,23H,5-6,8-10H2,1-4H3,(H2,18,19,20)/t12-,13+/m0/s1.
What are the key properties of (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]methanone?
(2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 335.45 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 169412652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).